[(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate

C18H15Cl2FN2O4 — CID 118570431

IUPAC[(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1cccc(Cl)c1F)O[C@@]1(O)CCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C18H15Cl2FN2O4/c19-12-4-2-5-13(9-12)23-8-7-18(26,16(23)24)27-17(25)22-10-11-3-1-6-14(20)15(11)21/h1-6,9,26H,7-8,10H2,(H,22,25)/t18-/m0/s1
InChIKeyILLOMUPLPFXSJE-SFHVURJKSA-N
MW413.23 g/mol
LogP3.48
Rot. Bonds4

About [(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate

[(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate (PubChem CID 118570431) has the molecular formula C18H15Cl2FN2O4 and a molecular weight of 413.23 g/mol. Its IUPAC name is [(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
PubChem CID118570431
Molecular FormulaC18H15Cl2FN2O4
Molecular Weight413.23 g/mol
Exact Mass412.04
IUPAC Name[(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1cccc(Cl)c1F)O[C@@]1(O)CCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C18H15Cl2FN2O4/c19-12-4-2-5-13(9-12)23-8-7-18(26,16(23)24)27-17(25)22-10-11-3-1-6-14(20)15(11)21/h1-6,9,26H,7-8,10H2,(H,22,25)/t18-/m0/s1
InChIKeyILLOMUPLPFXSJE-SFHVURJKSA-N
XLogP3.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 53.48
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)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The IUPAC name of [(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate (CID 118570431) is [(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate is O=C(NCc1cccc(Cl)c1F)O[C@@]1(O)CCN(c2cccc(Cl)c2)C1=O.
What is the InChIKey of [(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The InChIKey is ILLOMUPLPFXSJE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O4/c19-12-4-2-5-13(9-12)23-8-7-18(26,16(23)24)27-17(25)22-10-11-3-1-6-14(20)15(11)21/h1-6,9,26H,7-8,10H2,(H,22,25)/t18-/m0/s1.
What are the key properties of [(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
[(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate has a molecular weight of 413.23 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 118570431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).