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

• ChemBase ID: 811131
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C1CCN(C(C1)(C(=O)O)C)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1(C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C15H19NO4/c1-15(13(17)18)9-5-6-10-16(15)14(19)20-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,17,18)
• InChIKey: AXGSPRTVZLVYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]-2-methylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]-2-methylpiperidine-2-carboxylic acid
• Synonyms: 2-METHYL-PIPERIDINE-1,2-DICARBOXYLIC ACID 1-BENZYL ESTER

Database IDs

• CAS Number: 89391-18-4

CALCULATED PROPERTIES

• Acid pKa: 3.8564777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0862299
• LogD (pH = 7.4): -0.50163263
• Log P: 2.7338996
• Molar Refractivity: 73.1807 cm^3
• Polarizability: 28.611038 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%