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

• ChemBase ID: 800818
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: c1cc2c(cc1C(C)(C)C)C(=O)CCN2C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=O)c2c1ccc(c2)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C18H25NO3/c1-17(2,3)12-7-8-14-13(11-12)15(20)9-10-19(14)16(21)22-18(4,5)6/h7-8,11H,9-10H2,1-6H3
• InChIKey: QVNUYHPTZSTXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.061431
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7893186
• LogD (pH = 7.4): 3.7893186
• Log P: 3.7893186
• Molar Refractivity: 86.6751 cm^3
• Polarizability: 33.555637 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%