(2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide

C12H13NO3 — CID 10608898

IUPAC(2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide
SMILESCN(C)C(=O)[C@H]1O[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-13(2)12(15)11-10(16-11)9(14)8-6-4-3-5-7-8/h3-7,10-11H,1-2H3/t10-,11-/m0/s1
InChIKeyFIYYGMZWIPWVFI-QWRGUYRKSA-N
MW219.24 g/mol
LogP0.72
Rot. Bonds3

About (2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide

(2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide (PubChem CID 10608898) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide
PubChem CID10608898
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide
SMILESCN(C)C(=O)[C@H]1O[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-13(2)12(15)11-10(16-11)9(14)8-6-4-3-5-7-8/h3-7,10-11H,1-2H3/t10-,11-/m0/s1
InChIKeyFIYYGMZWIPWVFI-QWRGUYRKSA-N
XLogP0.72
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide?
The IUPAC name of (2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide (CID 10608898) is (2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide?
The canonical SMILES for (2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide is CN(C)C(=O)[C@H]1O[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide?
The InChIKey is FIYYGMZWIPWVFI-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13NO3/c1-13(2)12(15)11-10(16-11)9(14)8-6-4-3-5-7-8/h3-7,10-11H,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide?
(2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide has a molecular weight of 219.24 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-benzoyl-N,N-dimethyloxirane-2-carboxamide is sourced from PubChem (CID 10608898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).