4-benzoyl-1-benzylpyrrolidine-3-carboxylic acid

• ChemBase ID: 799748
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: N1(CC(C(C1)C(=O)c1ccccc1)C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(C1CN(CC1C(=O)O)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H19NO3/c21-18(15-9-5-2-6-10-15)16-12-20(13-17(16)19(22)23)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,22,23)
• InChIKey: IWUFTOBAXFRALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-1-benzylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 4-benzoyl-1-benzylpyrrolidine-3-carboxylic acid
• Synonyms: 4-benzoyl-1-benzylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

• Acid pKa: 3.3611486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1016492
• LogD (pH = 7.4): 0.09139529
• Log P: 0.10307223
• Molar Refractivity: 88.1306 cm^3
• Polarizability: 34.170105 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%