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

• ChemBase ID: 251603
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)CCCl)cc1
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C13H15ClN2O2/c14-8-7-12(17)15-10-3-5-11(6-4-10)16-9-1-2-13(16)18/h3-6H,1-2,7-9H2,(H,15,17)
• InChIKey: XZUBHHHZKAVOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
• Synonyms: 3-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

Database IDs

• MDL Number: MFCD08444133
• PubChem SID: 164307513
• PubChem CID: 9397920

CALCULATED PROPERTIES

• Acid pKa: 14.248097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3140922
• LogD (pH = 7.4): 1.314092
• Log P: 1.3140922
• Molar Refractivity: 71.2478 cm^3
• Polarizability: 26.7374 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.713

Product Information

• Purity: 95%