1-[(tert-butoxy)carbonyl]-4-phenylpiperidine-2-carboxylic acid

• ChemBase ID: 811148
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: C1(CCN(C(C1)C(=O)O)C(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)C1CC(CCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-9-13(11-14(18)15(19)20)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)
• InChIKey: DAYGDJLPGZOFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-phenylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-phenylpiperidine-2-carboxylic acid
• Synonyms: 4-PHENYL-PIPERIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER

Database IDs

• CAS Number: 261777-31-5

CALCULATED PROPERTIES

• Acid pKa: 4.0956745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6335719
• LogD (pH = 7.4): -0.050209764
• Log P: 3.0514433
• Molar Refractivity: 82.304 cm^3
• Polarizability: 32.284527 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%