benzyl 4-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydropyridine-1-carboxylate

• ChemBase ID: 796105
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: N1(C(CC(=O)C=C1)C(C)C)C(=O)OCc1ccccc1
• Canonical SMILES: CC(C1CC(=O)C=CN1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C16H19NO3/c1-12(2)15-10-14(18)8-9-17(15)16(19)20-11-13-6-4-3-5-7-13/h3-9,12,15H,10-11H2,1-2H3
• InChIKey: BSLWZNQANNVSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: benzyl 2-isopropyl-4-oxo-2,3-dihydropyridine-1-carboxylate
• Synonyms: Benzyl 2-isopropyl-4-oxo-3,4-dihydropyridine-1(2H)-carboxylate

Database IDs

• CAS Number: 248919-73-5

CALCULATED PROPERTIES

• Acid pKa: 19.164259
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2636783
• LogD (pH = 7.4): 3.2636783
• Log P: 3.2636783
• Molar Refractivity: 76.6091 cm^3
• Polarizability: 29.742138 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%