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

• ChemBase ID: 66636
• Molecular Formular: C16H30N2O2
• Molecular Mass: 282.4216
• Monoisotopic Mass: 282.23072821
• SMILES: N1(CCCCC1)C1(CCN(CC1)C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C)N1CCCCC1)OC(C)(C)C
• InChI: InChI=1S/C16H30N2O2/c1-15(2,3)20-14(19)17-12-8-16(4,9-13-17)18-10-6-5-7-11-18/h5-13H2,1-4H3
• InChIKey: KQDBEBIAZIIQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-methyl-4-(piperidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-methyl-4-(piperidin-1-yl)piperidine-1-carboxylate
• Synonyms: N-Boc-4'-Methyl-[1,4']bipiperidinyl

Database IDs

• CAS Number: 864369-96-0
• MDL Number: MFCD09743710
• PubChem SID: 162032373
• PubChem CID: 46738269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1836932
• LogD (pH = 7.4): -0.08437851
• Log P: 2.2480636
• Molar Refractivity: 81.9198 cm^3
• Polarizability: 32.16681 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%