1-[(tert-butoxy)carbonyl]-2-phenylpiperidine-3-carboxylic acid

• ChemBase ID: 811096
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: C1CCN(C(C1C(=O)O)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1CCCN(C1c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-7-10-13(15(19)20)14(18)12-8-5-4-6-9-12/h4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20)
• InChIKey: ORQZQOCBEQAYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-2-phenylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-2-phenylpiperidine-3-carboxylic acid
• Synonyms: 2-PHENYL-PIPERIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER

Database IDs

• CAS Number: 885275-18-3

CALCULATED PROPERTIES

• Acid pKa: 4.479507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.044854
• LogD (pH = 7.4): 0.2780945
• Log P: 3.1035728
• Molar Refractivity: 82.1992 cm^3
• Polarizability: 32.28223 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%