benzyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate

• ChemBase ID: 293026
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: COC(=O)/C=C\1/CCN(CC1)C(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)/C=C/1\CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H19NO4/c1-20-15(18)11-13-7-9-17(10-8-13)16(19)21-12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
• InChIKey: JHEUNVXKCKSWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
• Synonyms: Benzyl 4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate

Database IDs

• CAS Number: 40112-93-4
• PubChem SID: 180678557
• PubChem CID: 57362584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3559332
• LogD (pH = 7.4): 2.3559332
• Log P: 2.3559332
• Molar Refractivity: 79.0483 cm^3
• Polarizability: 30.448277 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%