tert-butyl 4-phenylpiperidine-1-carboxylate

• ChemBase ID: 63700
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: c1cc(ccc1)C1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H23NO2/c1-16(2,3)19-15(18)17-11-9-14(10-12-17)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
• InChIKey: FPJWVSRNJVENGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 123387-49-5
• MDL Number: MFCD09953385
• PubChem SID: 162029439
• PubChem CID: 10015811

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3615038
• LogD (pH = 7.4): 3.3615038
• Log P: 3.3615038
• Molar Refractivity: 76.4741 cm^3
• Polarizability: 29.915264 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%