{1-[(tert-butoxy)carbonyl]-5-(diethoxymethyl)-1H-pyrrol-2-yl}boronic acid

• ChemBase ID: 812261
• Molecular Formular: C14H24BNO6
• Molecular Mass: 313.15446
• Monoisotopic Mass: 313.16966789
• SMILES: B(O)(O)c1n(c(cc1)C(OCC)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(c1ccc(n1C(=O)OC(C)(C)C)B(O)O)OCC
• InChI: InChI=1S/C14H24BNO6/c1-6-20-12(21-7-2)10-8-9-11(15(18)19)16(10)13(17)22-14(3,4)5/h8-9,12,18-19H,6-7H2,1-5H3
• InChIKey: XPQKXANGZDINNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-5-(diethoxymethyl)-1H-pyrrol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-(diethoxymethyl)pyrrol-2-ylboronic acid
• Synonyms: N-BOC-5-(DIETHOXYMETHYL)PYRROLE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.233368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9381026
• LogD (pH = 7.4): 1.8797228
• Log P: 1.9389
• Molar Refractivity: 76.038 cm^3
• Polarizability: 31.836107 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%