tert-butyl 4-butylpiperidine-1-carboxylate

• ChemBase ID: 63501
• Molecular Formular: C14H27NO2
• Molecular Mass: 241.36968
• Monoisotopic Mass: 241.20417911
• SMILES: O=C(OC(C)(C)C)N1CCC(CCCC)CC1
• Canonical SMILES: CCCCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27NO2/c1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4/h12H,5-11H2,1-4H3
• InChIKey: IHKGPZWPUATOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-butylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-butylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-butylpiperidine-1-carboxylate

Database IDs

• CAS Number: 1160592-00-6
• MDL Number: MFCD13191673
• PubChem SID: 162029240
• PubChem CID: 22970159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.561406
• LogD (pH = 7.4): 3.561406
• Log P: 3.561406
• Molar Refractivity: 70.1821 cm^3
• Polarizability: 27.68496 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%