2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 275620
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: C1(C(N(C(=O)C1)C)c1cc(Cl)ccc1)C(=O)N
• Canonical SMILES: NC(=O)C1CC(=O)N(C1c1cccc(c1)Cl)C
• InChI: InChI=1S/C12H13ClN2O2/c1-15-10(16)6-9(12(14)17)11(15)7-3-2-4-8(13)5-7/h2-5,9,11H,6H2,1H3,(H2,14,17)
• InChIKey: QEDVGIIHVVYKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: 2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

Database IDs

• MDL Number: MFCD18917387
• PubChem SID: 164331530
• PubChem CID: 54593781

CALCULATED PROPERTIES

• Acid pKa: 15.2117195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60406095
• LogD (pH = 7.4): 0.604061
• Log P: 0.604061
• Molar Refractivity: 64.1503 cm^3
• Polarizability: 24.972216 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%