1-benzylpyrrolidine-2-carboxylic acid

• ChemBase ID: 265092
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(C(C(=O)O)CCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCCN1Cc1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)
• InChIKey: XNROFTAJEGCDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-benzylpyrrolidine-2-carboxylic acid
• Synonyms: 1-benzylpyrrolidine-2-carboxylic acid; 1-BENZYL-PYRROLIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 60169-72-4
• MDL Number: MFCD00187622
• PubChem SID: 164321002
• PubChem CID: 562952

CALCULATED PROPERTIES

• Acid pKa: 1.7706813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.720104
• LogD (pH = 7.4): -0.7206816
• Log P: -0.7200758
• Molar Refractivity: 57.9716 cm^3
• Polarizability: 22.680548 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%; 98%