tert-butyl 4-(piperidin-4-yl)piperidine-1-carboxylate

• ChemBase ID: 42610
• Molecular Formular: C15H28N2O2
• Molecular Mass: 268.39502
• Monoisotopic Mass: 268.21507815
• SMILES: C(=O)(N1CCC(CC1)C1CCNCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)C1CCNCC1)OC(C)(C)C
• InChI: InChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12/h12-13,16H,4-11H2,1-3H3
• InChIKey: NERBLCVCQKXTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(piperidin-4-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(piperidin-4-yl)piperidine-1-carboxylate
• Synonyms: 4-(4'-Piperid-1-yl)-1-tert-butoxycarbonyl-piperidine; 1-(tert-Butoxycarbonyl)-4,4'-bipiperidine; 4,4'-Bipiperidine, 1-BOC protected; tert-Butyl 4,4'-bipiperidine-1-carboxylate; 4-(4'-piperid-1-yl)-1-tert-butoxycarbonyl piperidine

Database IDs

• CAS Number: 171049-35-7
• MDL Number: MFCD02179169
• PubChem SID: 162047373
• PubChem CID: 11747599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4122252
• LogD (pH = 7.4): -0.9553758
• Log P: 1.8193433
• Molar Refractivity: 76.7589 cm^3
• Polarizability: 30.32565 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%