1-benzyl 4-tert-butyl piperidine-1,4-dicarboxylate

• ChemBase ID: 266863
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C(=O)(N1CCC(C(=O)OC(C)(C)C)CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C18H25NO4/c1-18(2,3)23-16(20)15-9-11-19(12-10-15)17(21)22-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
• InChIKey: UDBQMLYIAIDUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 4-tert-butyl piperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-benzyl 4-tert-butyl piperidine-1,4-dicarboxylate
• Synonyms: 1-benzyl 4-tert-butyl piperidine-1,4-dicarboxylate

Database IDs

• MDL Number: MFCD04038489
• PubChem SID: 164322773
• PubChem CID: 1512699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0337925
• LogD (pH = 7.4): 3.0337925
• Log P: 3.0337925
• Molar Refractivity: 87.4521 cm^3
• Polarizability: 34.36762 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 4.145

Product Information

• Purity: 95%