tert-butyl (3R,4S)-4-amino-3-methylpiperidine-1-carboxylate

• ChemBase ID: 310145
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N)C)OC(C)(C)C
• Canonical SMILES: N[C@H]1CCN(C[C@H]1C)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/t8-,9+/m1/s1
• InChIKey: UMBWKSXEVUZEMI-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4S)-4-amino-3-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4S)-4-amino-3-methylpiperidine-1-carboxylate
• Synonyms: tert-butyl rac-(3R,4S)-4-amino-3-methyl-1-piperidinecarboxylate

Database IDs

• MDL Number: MFCD06803068

CALCULATED PROPERTIES

• 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