4-{[(tert-butoxy)carbonyl]amino}-1-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 811713
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C1(CCN(CC1)c1ccccc1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)18-17(14(20)21)9-11-19(12-10-17)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: HOACXQRBBWSDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-1-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-1-phenylpiperidine-4-carboxylic acid
• Synonyms: 4-[(TERT-BUTOXYCARBONYL)AMINO]-1-PHENYLPIPERIDINE-4-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9411623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8674492
• LogD (pH = 7.4): -0.58798295
• Log P: 1.0497578
• Molar Refractivity: 86.8658 cm^3
• Polarizability: 33.43915 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%