benzyl 2-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate

• ChemBase ID: 810264
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C1CCN(C(C1)C(CC(=O)OCC)N)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)CC(C1CCCCN1C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C18H26N2O4/c1-2-23-17(21)12-15(19)16-10-6-7-11-20(16)18(22)24-13-14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13,19H2,1H3
• InChIKey: LMHWUCOFJHJIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
• Synonyms: 2-(1-AMINO-2-ETHOXYCARBONYL-ETHYL)-PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER

Database IDs

• CAS Number: 886362-39-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5786448
• LogD (pH = 7.4): 0.9973255
• Log P: 2.1514425
• Molar Refractivity: 90.2294 cm^3
• Polarizability: 35.896393 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%