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

• ChemBase ID: 293025
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: CCOC(=O)/C=C/1\CCN(CC1)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)/C=C/1\CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C17H21NO4/c1-2-21-16(19)12-14-8-10-18(11-9-14)17(20)22-13-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13H2,1H3
• InChIKey: HDYDVFOKRUEKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82244-11-9
• PubChem SID: 180678556
• PubChem CID: 12954053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7127411
• LogD (pH = 7.4): 2.7127411
• Log P: 2.7127411
• Molar Refractivity: 83.7969 cm^3
• Polarizability: 32.285545 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%