tert-butyl N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl}carbamate

• ChemBase ID: 290080
• Molecular Formular: C21H32BNO4
• Molecular Mass: 373.29408
• Monoisotopic Mass: 373.24243891
• SMILES: O=C(OC(C)(C)C)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1
• Canonical SMILES: O=C(NC1(CCC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H32BNO4/c1-18(2,3)25-17(24)23-21(13-8-14-21)15-9-11-16(12-10-15)22-26-19(4,5)20(6,7)27-22/h9-12H,8,13-14H2,1-7H3,(H,23,24)
• InChIKey: AYUCJBOQVMWQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl}carbamate
• Synonyms: tert-Butyl (1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclobutyl)carbamate

Database IDs

• CAS Number: 1032528-06-5
• PubChem SID: 180675611
• PubChem CID: 58326444

CALCULATED PROPERTIES

• Acid pKa: 13.923666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8315
• LogD (pH = 7.4): 4.8315
• Log P: 4.8315
• Molar Refractivity: 100.7613 cm^3
• Polarizability: 41.739235 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%