(3-{4-[(tert-butoxy)carbonyl]piperazine-1-carbonyl}phenyl)boronic acid

• ChemBase ID: 290689
• Molecular Formular: C16H23BN2O5
• Molecular Mass: 334.17522
• Monoisotopic Mass: 334.17000225
• SMILES: O=C(c1cc(B(O)O)ccc1)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccc(c1)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C16H23BN2O5/c1-16(2,3)24-15(21)19-9-7-18(8-10-19)14(20)12-5-4-6-13(11-12)17(22)23/h4-6,11,22-23H,7-10H2,1-3H3
• InChIKey: ULYBKVRJSMFUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{4-[(tert-butoxy)carbonyl]piperazine-1-carbonyl}phenyl)boronic acid
• IUPAC Traditional name: 3-[4-(tert-butoxycarbonyl)piperazine-1-carbonyl]phenylboronic acid
• Synonyms: (3-(4-(tert-Butoxycarbonyl)piperazine-1-carbonyl)phenyl)boronic acid

Database IDs

• CAS Number: 1218790-82-9
• PubChem SID: 180676220
• PubChem CID: 46739668

CALCULATED PROPERTIES

• Acid pKa: 8.607748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.347363
• LogD (pH = 7.4): 1.3217217
• Log P: 1.3477
• Molar Refractivity: 85.2258 cm^3
• Polarizability: 34.15781 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%