CAS 90505-36-5 3-Mercapto-1-(N-p-nitrobenzyloxycarbonylacetimidoyl)pyrrolidine (HCID 53400892)

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Basic information

CAS: 90505-36-5
Standard SMILES: CC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N1CCC(S)C1
InChIKey: ZQWBMXVEMVZOQI-UHFFFAOYSA-N
Molecular formula: C14H17N3O4S
Average molar mass: 323.37 g/mol

Names & identifiers

Preferred name: 3-Mercapto-1-(N-p-nitrobenzyloxycarbonylacetimidoyl)pyrrolidine
IUPAC: (4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
English name: (S)-[1-(3-Mercapto-1-pyrrolidinyl)ethylidene]carbamic acid (4-nitrophenyl)methyl ester
Molecular formula: C14H17N3O4S
Molecular weight: 323.37

Names & synonyms

SCHEMBL8835172(s)-p1-(3-mercapto-1-pyrrolidinyl)ethylidene]-(4-nitrophenyl)methyl ester, carbamic acidZQWBMXVEMVZOQI-UHFFFAOYSA-N90505-36-53-Mercapto-1-(N-p-nitrobenzyloxycarbonylacetimidoyl)pyrrolidinePanipenem side chainPanipenem intermediateSide Chain of PanipeneMSide Chain for PanipeneM4-Nitrobenzyl-1-((S)-3-mercaptopyrrolidin-1-yl)ethylidenecar...N-[1-(3-mercapto-1-pyrrolidinyl)ethylidene]carbamic acid (4-nitrophenyl)methyl ester(S)-[1-(3-Mercapto-1-pyrrolidinyl)ethylidene]carbamic acid (4-nitrophenyl)methyl ester

Show more names

N-[1-[(3S)-3-Mercapto-1-pyrrolidinyl]ethylidene]carbamic Acid (4-Nitrophenyl)methyl EsterCarbamic acid,N-[1-[(3S)-3-mercapto-1-pyrrolidinyl]ethylidene]-, (4-nitrophenyl)methyl ester

Database identifiers

CAS: 90505-36-5

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 88.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 444

Physicochemical properties

Boiling point: 490.8 · 490.8±55.0 °C(Predicted)
Density: 1.38 · 1.38
pka: 10.1 · 10.10±0.20(Predicted)

Chemistry & industry

Applications · 2 items

UsesN-[1-[(3S)-3-Mercapto-1-pyrrolidinyl]ethylidene]carbamic Acid (4-Nitrophenyl)methyl Ester is an intermediate used for the preparation of carbapenem antibiotic, a class of β-lactam antibiotics that exerts a broad spectrum of antibacterial activity.

Uses(S)-[1-(3-Mercapto-1-pyrrolidinyl)ethylidene]carbamic acid (4-nitrophenyl)methyl ester is an intermediate used for the preparation of carbapenem antibiotic, a class of β-lactam antibiotics that exe rts a broad spectrum of antibacterial activity.