1-benzyl-3-{[(tert-butoxy)carbonyl]amino}piperidine-3-carboxylic acid

• ChemBase ID: 812931
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C1CCN(CC1(C(=O)O)NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(NC1(CCCN(C1)Cc1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-17(2,3)24-16(23)19-18(15(21)22)10-7-11-20(13-18)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: BDMWQPJZSIGIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-{[(tert-butoxy)carbonyl]amino}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-3-[(tert-butoxycarbonyl)amino]piperidine-3-carboxylic acid
• Synonyms: 1-BENZYL-3-BOC-AMINO-PIPERIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 436867-72-0

CALCULATED PROPERTIES

• Acid pKa: 3.1451538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.055000495
• LogD (pH = 7.4): 0.014761064
• Log P: 0.05485858
• Molar Refractivity: 90.7591 cm^3
• Polarizability: 35.648575 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%