benzyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-1-carboxylate

• ChemBase ID: 53852
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C1N(CCC(C1)C(=O)NCC(=O)OCC)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)CNC(=O)C1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H24N2O5/c1-2-24-16(21)12-19-17(22)15-8-10-20(11-9-15)18(23)25-13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,19,22)
• InChIKey: BZMHSNZGVJAXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-1-carboxylate
• Synonyms: 1-Benzyloxycarbonyl-4-(ethoxycarbonyl-methylcarbamoyl)piperidine

Database IDs

• MDL Number: MFCD11052374
• PubChem SID: 162058615
• PubChem CID: 56832308

CALCULATED PROPERTIES

• Acid pKa: 12.408596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2313572
• LogD (pH = 7.4): 1.2313536
• Log P: 1.2313575
• Molar Refractivity: 91.1986 cm^3
• Polarizability: 35.6204 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%