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

• ChemBase ID: 296592
• Molecular Formular: C22H33BN2O5
• Molecular Mass: 416.31882
• Monoisotopic Mass: 416.24825257
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C22H33BN2O5/c1-20(2,3)28-19(27)25-13-11-24(12-14-25)18(26)16-9-8-10-17(15-16)23-29-21(4,5)22(6,7)30-23/h8-10,15H,11-14H2,1-7H3
• InChIKey: MHBAAGYJKTZUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate; 3-(4-Boc-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester; 3-(4-Boc-哌嗪-1-羰基)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD09266185
• PubChem SID: 180682123
• PubChem CID: 46739042

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6083
• LogD (pH = 7.4): 3.6083
• Log P: 3.6083
• Molar Refractivity: 110.3354 cm^3
• Polarizability: 44.591408 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%