(3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide

C18H17BrN2O3 — CID 56951192

IUPAC(3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Br)c1)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C18H17BrN2O3/c19-14-6-4-5-13(11-14)12-20-16(22)18(24)9-10-21(17(18)23)15-7-2-1-3-8-15/h1-8,11,24H,9-10,12H2,(H,20,22)/t18-/m0/s1
InChIKeyPUZAPSJMAASDJF-SFHVURJKSA-N
MW389.25 g/mol
LogP2.23
Rot. Bonds4

About (3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide

(3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 56951192) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is (3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID56951192
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name(3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Br)c1)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C18H17BrN2O3/c19-14-6-4-5-13(11-14)12-20-16(22)18(24)9-10-21(17(18)23)15-7-2-1-3-8-15/h1-8,11,24H,9-10,12H2,(H,20,22)/t18-/m0/s1
InChIKeyPUZAPSJMAASDJF-SFHVURJKSA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.23
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)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide (CID 56951192) is (3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide is O=C(NCc1cccc(Br)c1)[C@@]1(O)CCN(c2ccccc2)C1=O.
What is the InChIKey of (3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is PUZAPSJMAASDJF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c19-14-6-4-5-13(11-14)12-20-16(22)18(24)9-10-21(17(18)23)15-7-2-1-3-8-15/h1-8,11,24H,9-10,12H2,(H,20,22)/t18-/m0/s1.
What are the key properties of (3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 389.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 56951192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).