[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate

C18H16ClFN2O4 — CID 118570492

IUPAC[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(F)c(Cl)c1)O[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C18H16ClFN2O4/c19-14-10-12(6-7-15(14)20)11-21-17(24)26-18(25)8-9-22(16(18)23)13-4-2-1-3-5-13/h1-7,10,25H,8-9,11H2,(H,21,24)/t18-/m0/s1
InChIKeyMPVALWAQUNANKS-SFHVURJKSA-N
MW378.79 g/mol
LogP2.83
Rot. Bonds4

About [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate

[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate (PubChem CID 118570492) has the molecular formula C18H16ClFN2O4 and a molecular weight of 378.79 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
PubChem CID118570492
Molecular FormulaC18H16ClFN2O4
Molecular Weight378.79 g/mol
Exact Mass378.08
IUPAC Name[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(F)c(Cl)c1)O[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C18H16ClFN2O4/c19-14-10-12(6-7-15(14)20)11-21-17(24)26-18(25)8-9-22(16(18)23)13-4-2-1-3-5-13/h1-7,10,25H,8-9,11H2,(H,21,24)/t18-/m0/s1
InChIKeyMPVALWAQUNANKS-SFHVURJKSA-N
XLogP2.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The IUPAC name of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate (CID 118570492) is [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate is O=C(NCc1ccc(F)c(Cl)c1)O[C@@]1(O)CCN(c2ccccc2)C1=O.
What is the InChIKey of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The InChIKey is MPVALWAQUNANKS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16ClFN2O4/c19-14-10-12(6-7-15(14)20)11-21-17(24)26-18(25)8-9-22(16(18)23)13-4-2-1-3-5-13/h1-7,10,25H,8-9,11H2,(H,21,24)/t18-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate has a molecular weight of 378.79 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 118570492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).