1-benzoyl-2-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 271928
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)c2ccccc2)C(C(=O)O)(CCC1)C
• Canonical SMILES: OC(=O)C1(C)CCCN1C(=O)c1ccccc1
• InChI: InChI=1S/C13H15NO3/c1-13(12(16)17)8-5-9-14(13)11(15)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,16,17)
• InChIKey: KBBGVLJOPVWVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-2-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-benzoyl-2-methylpyrrolidine-2-carboxylic acid
• Synonyms: 1-benzoyl-2-methylpyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD19381850
• PubChem SID: 164327838
• PubChem CID: 20041318

CALCULATED PROPERTIES

• Acid pKa: 3.727059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.027050594
• LogD (pH = 7.4): -1.4946388
• Log P: 1.7997411
• Molar Refractivity: 63.014 cm^3
• Polarizability: 24.01432 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%