Structure & Deep Data of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE (C11H19NO4)
Identification of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE Chemical Compound
| Chemical Formula | C11H19NO4 |
|---|---|
| Molecular Weight | 229.27286 g/mol |
| IUPAC Name | methyl 3-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylate |
| SMILES String | COC(=O)C1CC(C1)NC(=O)OC(C)(C)C |
| InChI | InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-8-5-7(6-8)9(13)15-4/h7-8H,5-6H2,1-4H3,(H,12,14) |
| InChIKey | LJEVCFPGOOEUKG-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE molecule contains a total of 35 bond(s). There are 16 non-H bond(s), 2 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 1 four-membered ring(s), 1 ester(s) (aliphatic), and 1 (thio-) carbamate(s) (aliphatic). Images of the chemical structure of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE are given below:
The 2D chemical structure image of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE is provided here.
The METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE
The SMILES string of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE is COC(=O)C1CC(C1)NC(=O)OC(C)(C)C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE.
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Structure Data File (SDF/MOL File) of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE
The structure data file (SDF/MOL File) of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE is available for download in the SDF page of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE, which provides the information about the atoms, bonds, connectivity and coordinates of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE. The METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE
The molecular formula of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE is available in chemical formula page of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE
The molecular weight of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE is available in molecular weight page of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE
The METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE including the various registry numbers, if available:
- (1S,3S)-methyl-3-((tert-butoxycarbonyl)amino)cyclobutanecarboxylic acid
- Methyl 3-(tert-butoxycarbonylamino)cyclobutanecarboxylate
- Q-1584
- C-8639
- C-8423
- MFCD20922913
- MFCD20922912
- cis-Methyl 3-((tert-butoxycarbonyl)amino)cyclobutanecarboxylate
- trans-Methyl 3-((tert-butoxycarbonyl)amino)cyclobutanecarboxylate
- 1234616-81-9
- METHYL 3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE
- METHYL TRANS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE
- 142733-63-9
- 1101173-77-6
- METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE
METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE? |
|---|
| C11H19NO4 |
| How many atoms and what are the elements included the METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE molecule? |
| 35 atom(s) - 19 Hydrogen atom(s), 11 Carbon atom(s), 1 Nitrogen atom(s), and 4 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE structure? |
| 35 bond(s) - 16 non-H bond(s), 2 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 1 four-membered ring(s), 1 ester(s) (aliphatic), and 1 (thio-) carbamate(s) (aliphatic) |
| What’s the METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE’s molecular weight? |
| 229.27286 g/mol |
| What’s the SMILES code of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE? |
| COC(=O)C1CC(C1)NC(=O)OC(C)(C)C |
| What’s the InChI string of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE? |
| InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-8-5-7(6-8)9(13)15-4/h7-8H,5-6H2,1-4H3,(H,12,14) |
| What’s the InChIKey code of METHYL CIS-3-(BOC-AMINO)CYCLOBUTANECARBOXYLATE? |
| LJEVCFPGOOEUKG-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).