(2S,3S)-3-benzoyloxirane-2-carboxamide

C10H9NO3 — CID 22806306

IUPAC(2S,3S)-3-benzoyloxirane-2-carboxamide
SMILESNC(=O)[C@H]1O[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C10H9NO3/c11-10(13)9-8(14-9)7(12)6-4-2-1-3-5-6/h1-5,8-9H,(H2,11,13)/t8-,9+/m1/s1
InChIKeyQEXFYQKPZMEVPJ-BDAKNGLRSA-N
MW191.19 g/mol
LogP0.12
Rot. Bonds3

About (2S,3S)-3-benzoyloxirane-2-carboxamide

(2S,3S)-3-benzoyloxirane-2-carboxamide (PubChem CID 22806306) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is (2S,3S)-3-benzoyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-benzoyloxirane-2-carboxamide
PubChem CID22806306
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name(2S,3S)-3-benzoyloxirane-2-carboxamide
SMILESNC(=O)[C@H]1O[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C10H9NO3/c11-10(13)9-8(14-9)7(12)6-4-2-1-3-5-6/h1-5,8-9H,(H2,11,13)/t8-,9+/m1/s1
InChIKeyQEXFYQKPZMEVPJ-BDAKNGLRSA-N
XLogP0.12
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-2-phenyl-1,3-dioxolane-4,5-dicarboxamide
CID 774799
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
(2R,3S)-3-phenyloxirane-2-carboxamide
CID 10931765
[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-phenylmethanone
CID 101254811
[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
CID 10866861
[(2S,4R,5R)-2-benzoyl-5-(4-fluorobenzoyl)-1,3-dioxolan-4-yl]-phenylmethanone
CID 25112566
phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone
CID 131845340
[(2R,3R)-3-(furan-2-yl)oxiran-2-yl]-phenylmethanone
CID 23268375
[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 46245357
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-benzoyloxirane-2-carboxamide?
The IUPAC name of (2S,3S)-3-benzoyloxirane-2-carboxamide (CID 22806306) is (2S,3S)-3-benzoyloxirane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-benzoyloxirane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-benzoyloxirane-2-carboxamide is NC(=O)[C@H]1O[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-3-benzoyloxirane-2-carboxamide?
The InChIKey is QEXFYQKPZMEVPJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H9NO3/c11-10(13)9-8(14-9)7(12)6-4-2-1-3-5-6/h1-5,8-9H,(H2,11,13)/t8-,9+/m1/s1.
What are the key properties of (2S,3S)-3-benzoyloxirane-2-carboxamide?
(2S,3S)-3-benzoyloxirane-2-carboxamide has a molecular weight of 191.19 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-benzoyloxirane-2-carboxamide is sourced from PubChem (CID 22806306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).