1,4-bis[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid

• ChemBase ID: 812666
• Molecular Formular: C16H27NO6
• Molecular Mass: 329.38868
• Monoisotopic Mass: 329.18383759
• SMILES: C1(CCN(C(C1)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1CC(CCN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H27NO6/c1-15(2,3)22-13(20)10-7-8-17(11(9-10)12(18)19)14(21)23-16(4,5)6/h10-11H,7-9H2,1-6H3,(H,18,19)
• InChIKey: PJRHWAUCRIJKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1,4-bis(tert-butoxycarbonyl)piperidine-2-carboxylic acid
• Synonyms: 1,4-DI-BOC-PIPERIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9692414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51418436
• LogD (pH = 7.4): -1.1232272
• Log P: 2.0532186
• Molar Refractivity: 82.475 cm^3
• Polarizability: 32.761013 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%