butyl N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase ID: 812624
• Molecular Formular: C17H26BNO4
• Molecular Mass: 319.20364
• Monoisotopic Mass: 319.19548872
• SMILES: CC1(C)OB(OC1(C)C)c1c(cccc1)NC(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)Nc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H26BNO4/c1-6-7-12-21-15(20)19-14-11-9-8-10-13(14)18-22-16(2,3)17(4,5)23-18/h8-11H,6-7,12H2,1-5H3,(H,19,20)
• InChIKey: UOVMOLPYGIVXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC Traditional name: butyl N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• Synonyms: 2-BUTOXYCARBONYLAMINOPHENYLBORONIC ACID, PINACOL ESTER

CALCULATED PROPERTIES

• Acid pKa: 12.497902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0586
• LogD (pH = 7.4): 5.0585966
• Log P: 5.0586
• Molar Refractivity: 86.0733 cm^3
• Polarizability: 35.094955 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%