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

C18H15BrClFN2O3 — CID 56960530

IUPAC(3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@]1(O)CCN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H15BrClFN2O3/c19-12-4-6-13(7-5-12)23-9-8-18(26,17(23)25)16(24)22-10-11-2-1-3-14(20)15(11)21/h1-7,26H,8-10H2,(H,22,24)/t18-/m0/s1
InChIKeyFEZOJTHTDWHGJT-SFHVURJKSA-N
MW441.68 g/mol
LogP3.03
Rot. Bonds4

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

(3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 56960530) has the molecular formula C18H15BrClFN2O3 and a molecular weight of 441.68 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID56960530
Molecular FormulaC18H15BrClFN2O3
Molecular Weight441.68 g/mol
Exact Mass439.99
IUPAC Name(3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@]1(O)CCN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H15BrClFN2O3/c19-12-4-6-13(7-5-12)23-9-8-18(26,17(23)25)16(24)22-10-11-2-1-3-14(20)15(11)21/h1-7,26H,8-10H2,(H,22,24)/t18-/m0/s1
InChIKeyFEZOJTHTDWHGJT-SFHVURJKSA-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 (3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 56960530) is (3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cccc(Cl)c1F)[C@@]1(O)CCN(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is FEZOJTHTDWHGJT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15BrClFN2O3/c19-12-4-6-13(7-5-12)23-9-8-18(26,17(23)25)16(24)22-10-11-2-1-3-14(20)15(11)21/h1-7,26H,8-10H2,(H,22,24)/t18-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-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 (3S)-1-(4-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56960530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).