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

• ChemBase ID: 813169
• Molecular Formular: C16H28N2O6
• Molecular Mass: 344.40332
• Monoisotopic Mass: 344.19473663
• SMILES: C1CCN(CC1(C(=O)O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H28N2O6/c1-14(2,3)23-12(21)17-16(11(19)20)8-7-9-18(10-16)13(22)24-15(4,5)6/h7-10H2,1-6H3,(H,17,21)(H,19,20)
• InChIKey: XNVGLDOBFZIKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 368866-19-7; 368866-18-6

CALCULATED PROPERTIES

• Acid pKa: 3.9105453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36159062
• LogD (pH = 7.4): -1.2509881
• Log P: 1.9571232
• Molar Refractivity: 85.8469 cm^3
• Polarizability: 33.921734 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%