1-[(tert-butoxy)carbonyl]-2-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylic acid

• ChemBase ID: 53461
• Molecular Formular: C16H28N2O6
• Molecular Mass: 344.40332
• Monoisotopic Mass: 344.19473663
• SMILES: N1(C(NC(=O)OC(C)(C)C)CC(C(=O)O)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC(CCN1C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C16H28N2O6/c1-15(2,3)23-13(21)17-11-9-10(12(19)20)7-8-18(11)14(22)24-16(4,5)6/h10-11H,7-9H2,1-6H3,(H,17,21)(H,19,20)
• InChIKey: ZHOWDGHEJAOBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-2-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-2-[(tert-butoxycarbonyl)amino]piperidine-4-carboxylic acid
• Synonyms: 1-[(tert-butoxy)carbonyl]-2-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylic acid; 1-[(tert-Butoxy)carbonyl]-2-{[(tert-butoxy)-carbonyl]amino}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD17167330
• PubChem SID: 162058224
• PubChem CID: 51000247

CALCULATED PROPERTIES

• Acid pKa: 4.4043994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82819027
• LogD (pH = 7.4): -0.9288917
• Log P: 1.9557154
• Molar Refractivity: 85.7412 cm^3
• Polarizability: 33.921734 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%