tert-butyl N-[2-propyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]carbamate

• ChemBase ID: 805002
• Molecular Formular: C23H33BN2O4
• Molecular Mass: 412.33012
• Monoisotopic Mass: 412.25333795
• SMILES: c1cc2c(cc1B1OC(C(O1)(C)C)(C)C)c(cc(n2)CCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc(NC(=O)OC(C)(C)C)c2c(n1)ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C23H33BN2O4/c1-9-10-16-14-19(26-20(27)28-21(2,3)4)17-13-15(11-12-18(17)25-16)24-29-22(5,6)23(7,8)30-24/h11-14H,9-10H2,1-8H3,(H,25,26,27)
• InChIKey: YCBXZIXYWGKZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-propyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-propyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]carbamate
• Synonyms: 4-TERT-BUTOXYCARBONYLAMINO-6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-PROPYLQUINOLINE

CALCULATED PROPERTIES

• Acid pKa: 12.333382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.9373846
• LogD (pH = 7.4): 5.969075
• Log P: 5.9695
• Molar Refractivity: 113.746 cm^3
• Polarizability: 47.164368 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%