4-methoxy-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine

• ChemBase ID: 804495
• Molecular Formular: C19H28BNO4
• Molecular Mass: 345.24092
• Monoisotopic Mass: 345.21113878
• SMILES: C(=O)(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H28BNO4/c1-18(2)19(3,4)25-20(24-18)15-8-6-14(7-9-15)17(22)21-12-10-16(23-5)11-13-21/h6-9,16H,10-13H2,1-5H3
• InChIKey: NUAXBTMYKYOQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-methoxy-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine
• Synonyms: (4-METHOXYPIPERIDIN-1-YL)(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL)METHANONE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8767
• LogD (pH = 7.4): 2.8767
• Log P: 2.8767
• Molar Refractivity: 93.0604 cm^3
• Polarizability: 37.844585 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%