2,2-dimethyl-N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

• ChemBase ID: 812399
• Molecular Formular: C17H26BNO3
• Molecular Mass: 303.20424
• Monoisotopic Mass: 303.2005741
• SMILES: CC1(C)OB(OC1(C)C)c1c(cccc1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H26BNO3/c1-15(2,3)14(20)19-13-11-9-8-10-12(13)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3,(H,19,20)
• InChIKey: RRMWKQYLEOBFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
• Synonyms: 2-(TERT-BUTYLCARBONYLAMINO)PHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 1073354-10-5

CALCULATED PROPERTIES

• Acid pKa: 12.937873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0816
• LogD (pH = 7.4): 5.0815988
• Log P: 5.0816
• Molar Refractivity: 84.2785 cm^3
• Polarizability: 34.404667 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%