tert-butyl 4-amino-3-methylpiperidine-1-carboxylate

• ChemBase ID: 288507
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: CC1CN(C(=O)OC(C)(C)C)CCC1N
• Canonical SMILES: NC1CCN(CC1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-8-7-13(6-5-9(8)12)10(14)15-11(2,3)4/h8-9H,5-7,12H2,1-4H3
• InChIKey: UMBWKSXEVUZEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-3-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-3-methylpiperidine-1-carboxylate
• Synonyms: 1-Boc-4-Amino-3-methylpiperidine; 4-Amino-3-methyl-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 900642-17-3
• MDL Number: MFCD09701319
• PubChem SID: 180674038
• PubChem CID: 51358548

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2385223
• LogD (pH = 7.4): -1.7015104
• Log P: 0.78081596
• Molar Refractivity: 59.4867 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2

PROPERTIES

Product Information

• Purity: 95+%; 96%