2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide

• ChemBase ID: 32343
• Molecular Formular: C13H15BrN2O2
• Molecular Mass: 311.1744
• Monoisotopic Mass: 310.03168973
• SMILES: C(=O)(N1CCCC1)c1ccc(NC(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C13H15BrN2O2/c14-9-12(17)15-11-5-3-10(4-6-11)13(18)16-7-1-2-8-16/h3-6H,1-2,7-9H2,(H,15,17)
• InChIKey: LAHPMAPTOCYFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
• Synonyms: 2-Bromo-N-[4-(1-pyrrolidinylcarbonyl)phenyl]-acetamide

Database IDs

• MDL Number: MFCD12026622
• PubChem SID: 160995650
• PubChem CID: 46736665

CALCULATED PROPERTIES

• Acid pKa: 13.134296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6375846
• LogD (pH = 7.4): 1.6375843
• Log P: 1.6375852
• Molar Refractivity: 75.0705 cm^3
• Polarizability: 27.449343 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false