(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-5-oxopyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

HCID 10695315

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Basic information

CAS: 157429-43-1
Standard SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3CNC(=O)C3)[C@H](C)[C@H]12
InChIKey: ZKGDOSMZSOPNMN-JWOHNEERSA-N
Molecular formula: C21H23N3O7S
Average molar mass: 461.5 g/mol
Monoisotopic mass: 461.12567125

Names & identifiers

Preferred name: (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-5-oxopyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
IUPAC: (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-5-oxopyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Names & synonyms

DTXSID201099123157429-43-11-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(5-oxo-3-pyrrolidinyl)thio]-, (4-nitrophenyl)methyl ester, [4R-[3(R*),4I+/-,5I(2),6I(2)(R*)]]-

Database identifiers

CAS: 157429-43-1
PubChem CID: 10695315
DTXSID: DTXSID201099123

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 167 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 32
Formal charge: 0
Complexity: 849

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