(3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide

C21H18BrN3O3 — CID 97082940

IUPAC(3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(-c2ccccc2)on1)[C@@H]1CCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C21H18BrN3O3/c22-15-7-4-8-17(11-15)25-10-9-18(21(25)27)20(26)23-13-16-12-19(28-24-16)14-5-2-1-3-6-14/h1-8,11-12,18H,9-10,13H2,(H,23,26)/t18-/m0/s1
InChIKeyZRKLIOGQWDLEFC-SFHVURJKSA-N
MW440.30 g/mol
LogP3.77
Rot. Bonds5

About (3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 97082940) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is (3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID97082940
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name(3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(-c2ccccc2)on1)[C@@H]1CCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C21H18BrN3O3/c22-15-7-4-8-17(11-15)25-10-9-18(21(25)27)20(26)23-13-16-12-19(28-24-16)14-5-2-1-3-6-14/h1-8,11-12,18H,9-10,13H2,(H,23,26)/t18-/m0/s1
InChIKeyZRKLIOGQWDLEFC-SFHVURJKSA-N
XLogP3.77
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide (CID 97082940) is (3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide is O=C(NCc1cc(-c2ccccc2)on1)[C@@H]1CCN(c2cccc(Br)c2)C1=O.
What is the InChIKey of (3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is ZRKLIOGQWDLEFC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c22-15-7-4-8-17(11-15)25-10-9-18(21(25)27)20(26)23-13-16-12-19(28-24-16)14-5-2-1-3-6-14/h1-8,11-12,18H,9-10,13H2,(H,23,26)/t18-/m0/s1.
What are the key properties of (3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 440.30 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-bromophenyl)-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97082940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).