tert-butyl 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 290774
• Molecular Formular: C21H33BN2O4
• Molecular Mass: 388.30872
• Monoisotopic Mass: 388.25333795
• SMILES: O=C(N1CCN(c2ccccc2B2OC(C)(C)C(C)(C)O2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-11-9-8-10-16(17)22-27-20(4,5)21(6,7)28-22/h8-11H,12-15H2,1-7H3
• InChIKey: NMBIQPOMVHWFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate; 2-[4-(N-BOC)PIPERAZIN-1-YL]PHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1073354-59-2
• PubChem SID: 180676305
• PubChem CID: 16414222

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7285843
• LogD (pH = 7.4): 4.7286
• Log P: 4.7286
• Molar Refractivity: 105.8922 cm^3
• Polarizability: 42.88645 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%