ethyl 4-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylate

• ChemBase ID: 292552
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: CCOC(=O)C1(CCNCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(CCNCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-5-18-10(16)13(6-8-14-9-7-13)15-11(17)19-12(2,3)4/h14H,5-9H2,1-4H3,(H,15,17)
• InChIKey: BKQVCPZQSRJEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(tert-butoxycarbonyl)amino]piperidine-4-carboxylate
• Synonyms: Ethyl 4-((tert-butoxycarbonyl)amino)piperidine-4-carboxylate

Database IDs

• CAS Number: 956460-98-3
• PubChem SID: 180678083
• PubChem CID: 59152330

CALCULATED PROPERTIES

• Acid pKa: 13.470442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4187443
• LogD (pH = 7.4): -1.175559
• Log P: 0.71922916
• Molar Refractivity: 70.5903 cm^3
• Polarizability: 28.184807 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%