tert-butyl (3S)-3-{[(3-bromophenyl)methyl]amino}piperidine-1-carboxylate

• ChemBase ID: 90821
• Molecular Formular: C17H25BrN2O2
• Molecular Mass: 369.2966
• Monoisotopic Mass: 368.10994005
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](NCc2cc(ccc2)Br)CCC1
• Canonical SMILES: Brc1cccc(c1)CN[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-9-5-8-15(12-20)19-11-13-6-4-7-14(18)10-13/h4,6-7,10,15,19H,5,8-9,11-12H2,1-3H3/t15-/m0/s1
• InChIKey: UDNCJGVTDHTJNA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-{[(3-bromophenyl)methyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-{[(3-bromophenyl)methyl]amino}piperidine-1-carboxylate
• Synonyms: tert-Butyl (3S)-3-[(3-bromobenzyl)amino]piperidine-1-carboxylate; (3S)-3-[(3-Bromobenzyl)amino]-1-(tert-butoxycarbonyl)piperidine; (3S)-3-[(3-Bromobenzyl)amino]piperidine, N1-BOC protected

Database IDs

• PubChem SID: 162104824
• PubChem CID: 53256920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6211904
• LogD (pH = 7.4): 2.0499184
• Log P: 3.6847014
• Molar Refractivity: 91.8595 cm^3
• Polarizability: 36.013542 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive