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

• ChemBase ID: 800812
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1cc2c(cc1C1CCCCC1)C(=O)CCN2C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=O)c2c1ccc(c2)C1CCCCC1)OC(C)(C)C
• InChI: InChI=1S/C20H27NO3/c1-20(2,3)24-19(23)21-12-11-18(22)16-13-15(9-10-17(16)21)14-7-5-4-6-8-14/h9-10,13-14H,4-8,11-12H2,1-3H3
• InChIKey: CALWRUDIWTWPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.064792
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3592515
• LogD (pH = 7.4): 4.3592515
• Log P: 4.3592515
• Molar Refractivity: 94.2008 cm^3
• Polarizability: 36.510483 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%