2-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

• ChemBase ID: 253886
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C13H15ClN2O2/c1-9(14)13(18)15-10-4-6-11(7-5-10)16-8-2-3-12(16)17/h4-7,9H,2-3,8H2,1H3,(H,15,18)
• InChIKey: KUSPGFDAPLUYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
• Synonyms: 2-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

Database IDs

• MDL Number: MFCD11547001
• PubChem SID: 164309796
• PubChem CID: 43244633

CALCULATED PROPERTIES

• Acid pKa: 13.436951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6458436
• LogD (pH = 7.4): 1.6458433
• Log P: 1.6458436
• Molar Refractivity: 71.0423 cm^3
• Polarizability: 26.740776 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.263

Product Information

• Purity: 95%