SDF/Mol File of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester (C11H11NO3)
Identification of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester Chemical Compound
| Chemical Formula | C11H11NO3 |
|---|---|
| Molecular Weight | 205.20994 g/mol |
| IUPAC Name | methyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate |
| SMILES String | COC(=O)C1N=COC1c2ccccc2 |
| InChI | InChI=1S/C11H11NO3/c1-14-11(13)9-10(15-7-12-9)8-5-3-2-4-6-8/h2-7,9-10H,1H3/t9-,10+/m0/s1 |
| InChIKey | FPOSDFJXMFJZGJ-VHSXEESVSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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Additional Information for Identifying 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester Molecule
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Chemical structure of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester is available in chemical structure page of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester
The molecular weight of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester is available in molecular weight page of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester
The chemical formula of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester is given in chemical formula page of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester is:
InChI=1S/C11H11NO3/c1-14-11(13)9-10(15-7-12-9)8-5-3-2-4-6-8/h2-7,9-10H,1H3/t9-,10+/m0/s1
It can provide a standard way to encode the molecular information of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester is:
InChIKey=FPOSDFJXMFJZGJ-VHSXEESVSA-N
The InChIKey may allow easier web searches for 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester, but it needs to be linked to the full InChI to get back to the original structure of the 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester
The 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester including the registry numbers are listed below, if available:
- 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester
5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester formula? |
|---|
| C11H11NO3 |
| How many atoms and what elements are included in the 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester molecule? |
| 26 atom(s) - 11 Hydrogen atom(s), 11 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester structure? |
| 27 bond(s) - 16 non-H bond(s), 8 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), and 1 ether(s) (aliphatic) |
| What’s the 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester’s molar mass? |
| 205.20994 g/mol |
| What’s the SMILES structure of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester? |
| COC(=O)C1N=COC1c2ccccc2 |
| What’s the InChI code of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester? |
| InChI=1S/C11H11NO3/c1-14-11(13)9-10(15-7-12-9)8-5-3-2-4-6-8/h2-7,9-10H,1H3/t9-,10+/m0/s1 |
| What’s the InChIKey format of 5beta-Phenyl-2-oxazoline-4alpha-carboxylic acid methyl ester? |
| FPOSDFJXMFJZGJ-VHSXEESVSA-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).