benzyl 2-(4-fluoro-2-methylphenyl)-4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate

• ChemBase ID: 97825
• Molecular Formular: C20H18FNO3
• Molecular Mass: 339.3602232
• Monoisotopic Mass: 339.12707166
• SMILES: N1(C(c2c(cc(cc2)F)C)CC(=O)C=C1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C1C=CN(C(C1)c1ccc(cc1C)F)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H18FNO3/c1-14-11-16(21)7-8-18(14)19-12-17(23)9-10-22(19)20(24)25-13-15-5-3-2-4-6-15/h2-11,19H,12-13H2,1H3
• InChIKey: DVPKLKJJGNAJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(4-fluoro-2-methylphenyl)-4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: benzyl 2-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate
• Synonyms: Benzyl 3,4-dihydro-2-(4-fluoro-2-methylphenyl)-4-oxopyridine-1(2H)-carboxylate; 1-[(Benzyloxy)carbonyl]-2-(4-fluoro-2-methylphenyl)-4-oxo-1,2,3,4-tetrahydropyridine; 2,3-Dihydro-2-(4-fluoro-2-methylphenyl)pyridin-4(1H)-one, N-CBZ protected

Database IDs

• CAS Number: 414909-98-1
• PubChem SID: 162084364
• PubChem CID: 21927686

CALCULATED PROPERTIES

• Acid pKa: 19.139694
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3999715
• LogD (pH = 7.4): 4.3999715
• Log P: 4.3999715
• Molar Refractivity: 92.7351 cm^3
• Polarizability: 35.237988 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful