[(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate

C18H14ClF3N2O4 — CID 118570499

IUPAC[(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1cccc(Cl)c1F)O[C@@]1(O)CCN(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C18H14ClF3N2O4/c19-12-3-1-2-10(15(12)22)9-23-17(26)28-18(27)6-7-24(16(18)25)14-5-4-11(20)8-13(14)21/h1-5,8,27H,6-7,9H2,(H,23,26)/t18-/m0/s1
InChIKeyYTJVWNOVQMDKRY-SFHVURJKSA-N
MW414.77 g/mol
LogP3.11
Rot. Bonds4

About [(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate

[(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate (PubChem CID 118570499) has the molecular formula C18H14ClF3N2O4 and a molecular weight of 414.77 g/mol. Its IUPAC name is [(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
PubChem CID118570499
Molecular FormulaC18H14ClF3N2O4
Molecular Weight414.77 g/mol
Exact Mass414.06
IUPAC Name[(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1cccc(Cl)c1F)O[C@@]1(O)CCN(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C18H14ClF3N2O4/c19-12-3-1-2-10(15(12)22)9-23-17(26)28-18(27)6-7-24(16(18)25)14-5-4-11(20)8-13(14)21/h1-5,8,27H,6-7,9H2,(H,23,26)/t18-/m0/s1
InChIKeyYTJVWNOVQMDKRY-SFHVURJKSA-N
XLogP3.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.77
LogP ≤ 53.11
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-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The IUPAC name of [(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate (CID 118570499) is [(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate is O=C(NCc1cccc(Cl)c1F)O[C@@]1(O)CCN(c2ccc(F)cc2F)C1=O.
What is the InChIKey of [(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
The InChIKey is YTJVWNOVQMDKRY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H14ClF3N2O4/c19-12-3-1-2-10(15(12)22)9-23-17(26)28-18(27)6-7-24(16(18)25)14-5-4-11(20)8-13(14)21/h1-5,8,27H,6-7,9H2,(H,23,26)/t18-/m0/s1.
What are the key properties of [(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate?
[(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate has a molecular weight of 414.77 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 118570499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).