tert-butyl 7-(dimethylamino)-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800822
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: c1(cc2c(cc1)C(=O)CCN2C(=O)OC(C)(C)C)N(C)C
• Canonical SMILES: O=C(N1CCC(=O)c2c1cc(cc2)N(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-9-8-14(19)12-7-6-11(17(4)5)10-13(12)18/h6-7,10H,8-9H2,1-5H3
• InChIKey: YYSVQRHCFOAXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.544213
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3516612
• LogD (pH = 7.4): 2.352298
• Log P: 2.3523061
• Molar Refractivity: 82.4378 cm^3
• Polarizability: 31.100414 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%