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

• ChemBase ID: 292105
• Molecular Formular: C17H26BNO5
• Molecular Mass: 335.20304
• Monoisotopic Mass: 335.19040334
• SMILES: O=C(N1CCC(COc2cc(B(O)O)ccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)COc1cccc(c1)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C17H26BNO5/c1-17(2,3)24-16(20)19-9-7-13(8-10-19)12-23-15-6-4-5-14(11-15)18(21)22/h4-6,11,13,21-22H,7-10,12H2,1-3H3
• InChIKey: GGYHINILIVWLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1310404-86-4
• MDL Number: MFCD18783160
• PubChem SID: 180677636
• PubChem CID: 53216761

CALCULATED PROPERTIES

• Acid pKa: 8.65539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.549098
• LogD (pH = 7.4): 2.5260496
• Log P: 2.5494
• Molar Refractivity: 87.0362 cm^3
• Polarizability: 35.654167 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%