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

C19H18ClFN2O4 — CID 118570422

IUPAC[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate
SMILESO=C(NCCc1cccc(Cl)c1F)O[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C19H18ClFN2O4/c20-15-8-4-5-13(16(15)21)9-11-22-18(25)27-19(26)10-12-23(17(19)24)14-6-2-1-3-7-14/h1-8,26H,9-12H2,(H,22,25)/t19-/m0/s1
InChIKeyFWAJLRLHIRRICT-IBGZPJMESA-N
MW392.81 g/mol
LogP2.87
Rot. Bonds5

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

[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate (PubChem CID 118570422) has the molecular formula C19H18ClFN2O4 and a molecular weight of 392.81 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate
PubChem CID118570422
Molecular FormulaC19H18ClFN2O4
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate
SMILESO=C(NCCc1cccc(Cl)c1F)O[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C19H18ClFN2O4/c20-15-8-4-5-13(16(15)21)9-11-22-18(25)27-19(26)10-12-23(17(19)24)14-6-2-1-3-7-14/h1-8,26H,9-12H2,(H,22,25)/t19-/m0/s1
InChIKeyFWAJLRLHIRRICT-IBGZPJMESA-N
XLogP2.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 52.87
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-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate?
The IUPAC name of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate (CID 118570422) is [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate?
The canonical SMILES for [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate is O=C(NCCc1cccc(Cl)c1F)O[C@@]1(O)CCN(c2ccccc2)C1=O.
What is the InChIKey of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate?
The InChIKey is FWAJLRLHIRRICT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18ClFN2O4/c20-15-8-4-5-13(16(15)21)9-11-22-18(25)27-19(26)10-12-23(17(19)24)14-6-2-1-3-7-14/h1-8,26H,9-12H2,(H,22,25)/t19-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate?
[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate has a molecular weight of 392.81 g/mol, XLogP of 2.87, 5 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-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 118570422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).