tert-butyl (3S)-3-[(2-methylpropyl)amino]piperidine-1-carboxylate

• ChemBase ID: 90814
• Molecular Formular: C14H28N2O2
• Molecular Mass: 256.38432
• Monoisotopic Mass: 256.21507815
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](NCC(C)C)CCC1
• Canonical SMILES: CC(CN[C@H]1CCCN(C1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H28N2O2/c1-11(2)9-15-12-7-6-8-16(10-12)13(17)18-14(3,4)5/h11-12,15H,6-10H2,1-5H3/t12-/m0/s1
• InChIKey: IYSSNDNZJKNZSX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-[(2-methylpropyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-[(2-methylpropyl)amino]piperidine-1-carboxylate
• Synonyms: (3S)-3-[(2-Methylprop-1-yl)amino]piperidine, N1-BOC protected; tert-Butyl (3S)-3-[(2-methylprop-1-yl)amino]piperidine-1-carboxylate; (3S)-1-(tert-Butoxycarbonyl)-3-[(2-methylprop-1-yl)amino]piperidine; (3S)-3-(Isobutylamino)piperidine, N1-BOC protected

Database IDs

• PubChem SID: 162104866
• PubChem CID: 53256912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78822786
• LogD (pH = 7.4): -0.16697389
• Log P: 2.4357789
• Molar Refractivity: 73.3683 cm^3
• Polarizability: 29.212204 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful