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

C18H16BrFN2O4 — CID 118570309

IUPAC[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate
SMILESO=C(NCc1cccc(Br)c1)O[C@@]1(O)CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H16BrFN2O4/c19-13-3-1-2-12(10-13)11-21-17(24)26-18(25)8-9-22(16(18)23)15-6-4-14(20)5-7-15/h1-7,10,25H,8-9,11H2,(H,21,24)/t18-/m0/s1
InChIKeyDMSTWXPSQSBDMW-SFHVURJKSA-N
MW423.24 g/mol
LogP2.94
Rot. Bonds4

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

[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate (PubChem CID 118570309) has the molecular formula C18H16BrFN2O4 and a molecular weight of 423.24 g/mol. Its IUPAC name is [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate
PubChem CID118570309
Molecular FormulaC18H16BrFN2O4
Molecular Weight423.24 g/mol
Exact Mass422.03
IUPAC Name[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate
SMILESO=C(NCc1cccc(Br)c1)O[C@@]1(O)CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H16BrFN2O4/c19-13-3-1-2-12(10-13)11-21-17(24)26-18(25)8-9-22(16(18)23)15-6-4-14(20)5-7-15/h1-7,10,25H,8-9,11H2,(H,21,24)/t18-/m0/s1
InChIKeyDMSTWXPSQSBDMW-SFHVURJKSA-N
XLogP2.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 52.94
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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Related Compounds

[(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate
CID 118570540
[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 118570495
[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3,5-difluorophenyl)methyl]carbamate
CID 118570607
[(3R)-3-chloro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate
CID 118570430
[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[[3-(difluoromethoxy)phenyl]methyl]carbamate
CID 118570533
(3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56951192
[(3S)-1-(3-chlorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
CID 118570431
(3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 162038492
[(3S)-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
CID 118570499
[(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 118570606
[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[2-(3-chloro-2-fluorophenyl)ethyl]carbamate
CID 118570422
[(3S)-3-hydroxy-2-oxo-1-phenylpyrrolidin-3-yl] N-[(4-methylthiophen-2-yl)methyl]carbamate
CID 118570386

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
The IUPAC name of [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate (CID 118570309) is [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate.
What is the SMILES notation for [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
The canonical SMILES for [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate is O=C(NCc1cccc(Br)c1)O[C@@]1(O)CCN(c2ccc(F)cc2)C1=O.
What is the InChIKey of [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
The InChIKey is DMSTWXPSQSBDMW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16BrFN2O4/c19-13-3-1-2-12(10-13)11-21-17(24)26-18(25)8-9-22(16(18)23)15-6-4-14(20)5-7-15/h1-7,10,25H,8-9,11H2,(H,21,24)/t18-/m0/s1.
What are the key properties of [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate has a molecular weight of 423.24 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate is sourced from PubChem (CID 118570309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).