tert-butyl 4-oxo-6-(propan-2-yl)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800820
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: c1cc2c(cc1C(C)C)C(=O)CCN2C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=O)c2c1ccc(c2)C(C)C)OC(C)(C)C
• InChI: InChI=1S/C17H23NO3/c1-11(2)12-6-7-14-13(10-12)15(19)8-9-18(14)16(20)21-17(3,4)5/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: ZEHOFPSWNUQYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.067615
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4892714
• LogD (pH = 7.4): 3.4892714
• Log P: 3.4892714
• Molar Refractivity: 82.2 cm^3
• Polarizability: 31.71606 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%