benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

• ChemBase ID: 800868
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: C1(CCN(CC1)C(=O)OCc1ccccc1)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H23NO5/c1-2-23-17(21)12-16(20)15-8-10-19(11-9-15)18(22)24-13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
• InChIKey: HSYRPXCJJXOCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
• Synonyms: 4-(2-Ethoxycarbonyl-acetyl)-piperidine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 167414-75-7

CALCULATED PROPERTIES

• Acid pKa: 10.160657
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5584853
• LogD (pH = 7.4): 2.5577426
• Log P: 2.5584946
• Molar Refractivity: 88.2903 cm^3
• Polarizability: 34.468304 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%