benzyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate

• ChemBase ID: 800866
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C1(CCN(CC1)C(=O)OCc1ccccc1)C(CC(=O)OCC)N
• Canonical SMILES: CCOC(=O)CC(C1CCN(CC1)C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C18H26N2O4/c1-2-23-17(21)12-16(19)15-8-10-20(11-9-15)18(22)24-13-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13,19H2,1H3
• InChIKey: FKAQMJZSCMEXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
• Synonyms: 4-(1-Amino-2-ethoxycarbonyl-ethyl)-piperidine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 886362-29-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2493435
• LogD (pH = 7.4): -0.1328127
• Log P: 1.7100717
• Molar Refractivity: 90.6672 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: 97%