tert-butyl N-(1-benzyl-2,3,6-trimethylpiperidin-4-yl)carbamate

• ChemBase ID: 275556
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: N1(C(C(C(CC1C)NC(=O)OC(C)(C)C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC(C)N(C(C1C)C)Cc1ccccc1
• InChI: InChI=1S/C20H32N2O2/c1-14-12-18(21-19(23)24-20(4,5)6)15(2)16(3)22(14)13-17-10-8-7-9-11-17/h7-11,14-16,18H,12-13H2,1-6H3,(H,21,23)
• InChIKey: ORBLPFKGRVVFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-benzyl-2,3,6-trimethylpiperidin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-benzyl-2,3,6-trimethylpiperidin-4-yl)carbamate
• Synonyms: tert-butyl N-(1-benzyl-2,3,6-trimethylpiperidin-4-yl)carbamate

Database IDs

• MDL Number: MFCD19381881
• PubChem SID: 164331466
• PubChem CID: 54593727

CALCULATED PROPERTIES

• Acid pKa: 15.247171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5940204
• LogD (pH = 7.4): 2.000742
• Log P: 3.9303913
• Molar Refractivity: 98.1095 cm^3
• Polarizability: 38.814083 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.482

Product Information

• Purity: 95%