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

• ChemBase ID: 801273
• Molecular Formular: C19H30BNO4
• Molecular Mass: 347.2568
• Monoisotopic Mass: 347.22678885
• SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H30BNO4/c1-17(2,3)23-16(22)21-12-11-14-9-8-10-15(13-14)20-24-18(4,5)19(6,7)25-20/h8-10,13H,11-12H2,1-7H3,(H,21,22)
• InChIKey: AOEHDGVQRPERBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
• Synonyms: (3-(2-[(TERT-BUTOXYCARBONYL)AMINO]ETHYL)PHENYL)BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1214900-08-9

CALCULATED PROPERTIES

• Acid pKa: 15.342112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.555
• LogD (pH = 7.4): 4.555
• Log P: 4.555
• Molar Refractivity: 93.8145 cm^3
• Polarizability: 38.787575 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%