tert-butyl 6,7-dimethyl-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800816
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: c1(cc2c(cc1C)C(=O)CCN2C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(N1CCC(=O)c2c1cc(C)c(c2)C)OC(C)(C)C
• InChI: InChI=1S/C16H21NO3/c1-10-8-12-13(9-11(10)2)17(7-6-14(12)18)15(19)20-16(3,4)5/h8-9H,6-7H2,1-5H3
• InChIKey: DNPXKQAATVLKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6,7-dimethyl-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 6,7-dimethyl-4-oxo-2,3-dihydroquinoline-1-carboxylate
• Synonyms: tert-butyl 6,7-dimethyl-4-oxo-3,4-dihydroquinoline-1(2H)-carboxylate

CALCULATED PROPERTIES

• Acid pKa: 15.224228
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.271105
• LogD (pH = 7.4): 3.271105
• Log P: 3.271105
• Molar Refractivity: 78.0916 cm^3
• Polarizability: 29.80166 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%