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

C18H15BrClFN2O4 — CID 118570540

IUPAC[(3R)-1-(3-chloro-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)c(Cl)c2)C1=O
InChIInChI=1S/C18H15BrClFN2O4/c19-12-3-1-2-11(8-12)10-22-17(25)27-18(26)6-7-23(16(18)24)13-4-5-15(21)14(20)9-13/h1-5,8-9,26H,6-7,10H2,(H,22,25)/t18-/m1/s1
InChIKeyMBLNAACYSDFDLT-GOSISDBHSA-N
MW457.68 g/mol
LogP3.59
Rot. Bonds4

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

[(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate (PubChem CID 118570540) has the molecular formula C18H15BrClFN2O4 and a molecular weight of 457.68 g/mol. Its IUPAC name is [(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate
PubChem CID118570540
Molecular FormulaC18H15BrClFN2O4
Molecular Weight457.68 g/mol
Exact Mass455.99
IUPAC Name[(3R)-1-(3-chloro-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)c(Cl)c2)C1=O
InChIInChI=1S/C18H15BrClFN2O4/c19-12-3-1-2-11(8-12)10-22-17(25)27-18(26)6-7-23(16(18)24)13-4-5-15(21)14(20)9-13/h1-5,8-9,26H,6-7,10H2,(H,22,25)/t18-/m1/s1
InChIKeyMBLNAACYSDFDLT-GOSISDBHSA-N
XLogP3.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.68
LogP ≤ 53.59
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)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56960389
(3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56960530
(3R)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56960672
[3-hydroxy-1-(4-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 68278253
[1-(2-cyanophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 68278602
[1-(4-cyanophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 68278660
[1-(3-cyanophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 68278736
N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 76449469
1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 76449528
[(3S)-3-hydroxy-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 89851674
[(3S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 89851693
[1-(2-anilino-2-oxoethyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 89851788

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
The IUPAC name of [(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate (CID 118570540) is [(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate.
What is the SMILES notation for [(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
The canonical SMILES for [(3R)-1-(3-chloro-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)c(Cl)c2)C1=O.
What is the InChIKey of [(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
The InChIKey is MBLNAACYSDFDLT-GOSISDBHSA-N. The full InChI is InChI=1S/C18H15BrClFN2O4/c19-12-3-1-2-11(8-12)10-22-17(25)27-18(26)6-7-23(16(18)24)13-4-5-15(21)14(20)9-13/h1-5,8-9,26H,6-7,10H2,(H,22,25)/t18-/m1/s1.
What are the key properties of [(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate?
[(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate has a molecular weight of 457.68 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-bromophenyl)methyl]carbamate is sourced from PubChem (CID 118570540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).