tert-butyl 3-amino-4-phenylpiperidine-1-carboxylate

• ChemBase ID: 257184
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C(=O)(N1CC(C(CC1)c1ccccc1)N)OC(C)(C)C
• Canonical SMILES: NC1CN(CCC1c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-13(14(17)11-18)12-7-5-4-6-8-12/h4-8,13-14H,9-11,17H2,1-3H3
• InChIKey: BPFDKUCSVLPAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-4-phenylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-4-phenylpiperidine-1-carboxylate
• Synonyms: tert-butyl 3-amino-4-phenylpiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD08751890
• PubChem SID: 164313094
• PubChem CID: 16228925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.653201
• LogD (pH = 7.4): 0.64328665
• Log P: 2.257672
• Molar Refractivity: 79.4161 cm^3
• Polarizability: 31.440968 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.242

Product Information

• Purity: 95%