1-tert-butyl 4-methyl 4-(aminomethyl)piperidine-1,4-dicarboxylate

• ChemBase ID: 801060
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)(C(=O)OC)CN
• Canonical SMILES: COC(=O)C1(CN)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-12(2,3)19-11(17)15-7-5-13(9-14,6-8-15)10(16)18-4/h5-9,14H2,1-4H3
• InChIKey: HZHZQEZZXBLFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-methyl 4-(aminomethyl)piperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-methyl 4-(aminomethyl)piperidine-1,4-dicarboxylate
• Synonyms: 4-Aminomethyl-piperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-methyl ester

Database IDs

• CAS Number: 362703-35-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4344895
• LogD (pH = 7.4): -1.1416956
• Log P: 0.47768062
• Molar Refractivity: 70.7727 cm^3
• Polarizability: 28.184807 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%