1-[(benzyloxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 240921
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(C(C(=O)O)(CCC1)C)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCCC1(C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO4/c1-14(12(16)17)8-5-9-15(14)13(18)19-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,16,17)
• InChIKey: RPUQYVRDBWUEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
• Synonyms: 1-[(benzyloxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11215478
• PubChem SID: 164296831
• PubChem CID: 20235457

CALCULATED PROPERTIES

• Acid pKa: 3.7925925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57998055
• LogD (pH = 7.4): -0.97643775
• Log P: 2.289331
• Molar Refractivity: 68.5797 cm^3
• Polarizability: 26.778088 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.295

Product Information

• Purity: 95%