(3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C18H15BrClFN2O3 — CID 56960389

IUPAC(3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Br)c1)[C@]1(O)CCN(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C18H15BrClFN2O3/c19-12-3-1-2-11(8-12)10-22-16(24)18(26)6-7-23(17(18)25)13-4-5-15(21)14(20)9-13/h1-5,8-9,26H,6-7,10H2,(H,22,24)/t18-/m1/s1
InChIKeyROQQIJIHKQJQJG-GOSISDBHSA-N
MW441.68 g/mol
LogP3.03
Rot. Bonds4

About (3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

(3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 56960389) has the molecular formula C18H15BrClFN2O3 and a molecular weight of 441.68 g/mol. Its IUPAC name is (3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID56960389
Molecular FormulaC18H15BrClFN2O3
Molecular Weight441.68 g/mol
Exact Mass439.99
IUPAC Name(3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Br)c1)[C@]1(O)CCN(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C18H15BrClFN2O3/c19-12-3-1-2-11(8-12)10-22-16(24)18(26)6-7-23(17(18)25)13-4-5-15(21)14(20)9-13/h1-5,8-9,26H,6-7,10H2,(H,22,24)/t18-/m1/s1
InChIKeyROQQIJIHKQJQJG-GOSISDBHSA-N
XLogP3.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.68
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 56960389) is (3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cccc(Br)c1)[C@]1(O)CCN(c2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of (3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is ROQQIJIHKQJQJG-GOSISDBHSA-N. The full InChI is InChI=1S/C18H15BrClFN2O3/c19-12-3-1-2-11(8-12)10-22-16(24)18(26)6-7-23(17(18)25)13-4-5-15(21)14(20)9-13/h1-5,8-9,26H,6-7,10H2,(H,22,24)/t18-/m1/s1.
What are the key properties of (3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
(3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 441.68 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-bromophenyl)methyl]-1-(3-chloro-4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56960389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).