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

• ChemBase ID: 293768
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: O=C(C1(NC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1)O
• Canonical SMILES: O=C(NC1(CCN(CC1)Cc1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-17(2,3)24-16(23)19-18(15(21)22)9-11-20(12-10-18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: WZXFCLVBUXTWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-4-[(tert-butoxycarbonyl)amino]piperidine-4-carboxylic acid
• Synonyms: 1-Benzyl-4-(Boc-amino)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 150435-81-7
• PubChem SID: 180679299
• PubChem CID: 45789690

CALCULATED PROPERTIES

• Acid pKa: 3.521229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40778527
• LogD (pH = 7.4): -0.4257198
• Log P: -0.40583035
• Molar Refractivity: 90.9799 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: 95+%; 97%