1-[(tert-butoxy)carbonyl]-6-phenylpiperidine-3-carboxylic acid

• ChemBase ID: 811095
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: C1CC(N(CC1C(=O)O)C(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)C1CCC(N(C1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-13(15(19)20)9-10-14(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)
• InChIKey: CALATTICCPJTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-6-phenylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-6-phenylpiperidine-3-carboxylic acid
• Synonyms: 6-PHENYL-PIPERIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER

Database IDs

• CAS Number: 885275-13-8

CALCULATED PROPERTIES

• Acid pKa: 4.489245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0537055
• LogD (pH = 7.4): 0.28591493
• Log P: 3.1035728
• Molar Refractivity: 82.1992 cm^3
• Polarizability: 32.28234 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%