1-[(tert-butoxy)carbonyl]-5-phenylpiperidine-2-carboxylic acid

• ChemBase ID: 813639
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: C1C(CN(C(C1)C(=O)O)C(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(N1CC(CCC1C(=O)O)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-13(9-10-14(18)15(19)20)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)
• InChIKey: NISWNSOUPGGKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-5-phenylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-phenylpiperidine-2-carboxylic acid
• Synonyms: 5-PHENYL-PIPERIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER

Database IDs

• CAS Number: 1219369-17-1

CALCULATED PROPERTIES

• Acid pKa: 4.09454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7104429
• LogD (pH = 7.4): 0.027034052
• Log P: 3.1293972
• Molar Refractivity: 82.227 cm^3
• Polarizability: 32.284367 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%