1-benzyl 3-ethyl piperidine-1,3-dicarboxylate

• ChemBase ID: 75114
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(CC(C(=O)OCC)CCC1)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H21NO4/c1-2-20-15(18)14-9-6-10-17(11-14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
• InChIKey: NJRONXOELMBCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-ethyl piperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-benzyl 3-ethyl piperidine-1,3-dicarboxylate
• Synonyms: Benzyl ethyl piperidine-1,3-dicarboxylate 97%; 1-Benzyl 3-ethyl piperidine-1,3-dicarboxylate

Database IDs

• CAS Number: 310454-53-6
• MDL Number: MFCD06657752
• PubChem SID: 162040032
• PubChem CID: 17999271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4925482
• LogD (pH = 7.4): 2.4925482
• Log P: 2.4925482
• Molar Refractivity: 78.2411 cm^3
• Polarizability: 30.693327 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%