SDF/Mol File of Benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate (C13H14N2O4)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying Benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate Molecule

• Chemical structure of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate is available in chemical structure page of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate

  The molecular weight of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate is available in molecular weight page of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate

  The chemical formula of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate is given in chemical formula page of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate is:

  InChI=1S/C13H14N2O4/c16-12-14-10-6-15(7-11(10)19-12)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16)/t10-,11+/m1/s1

  It can provide a standard way to encode the molecular information of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate 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 benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate is:

  InChIKey=YXCFZGNKMTUIAC-MNOVXSKESA-N

  The InChIKey may allow easier web searches for benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate, but it needs to be linked to the full InChI to get back to the original structure of the benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate

  The benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate including the registry numbers are listed below, if available:

  
  
  None available.

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Benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate Identification Summary Frequently Asked Questions (FAQs)

What’s the benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate formula?
C13H14N2O4
How many atoms and what elements are included in the benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate molecule?
33 atom(s) - 14 Hydrogen atom(s), 13 Carbon atom(s), 2 Nitrogen atom(s), and 4 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate structure?
35 bond(s) - 21 non-H bond(s), 8 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 2 five-membered ring(s), 1 six-membered ring(s), 1 eight-membered ring(s), 2 (thio-) carbamate(s) (aliphatic), and 1 Pyrrolidine(s)
What’s the benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate’s molar mass?
262.26126 g/mol
What’s the SMILES structure of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
O=C2NC1CN(CC1O2)C(=O)OCc3ccccc3
What’s the InChI code of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
InChI=1S/C13H14N2O4/c16-12-14-10-6-15(7-11(10)19-12)13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16)/t10-,11+/m1/s1
What’s the InChIKey format of benzyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate?
YXCFZGNKMTUIAC-MNOVXSKESA-N

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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).