tert-butyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

• ChemBase ID: 287764
• Molecular Formular: C15H24BNO4
• Molecular Mass: 293.16636
• Monoisotopic Mass: 293.17983865
• SMILES: O=C(n1c(B2OC(C)(C)C(C)(C)O2)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(n1cccc1B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H24BNO4/c1-13(2,3)19-12(18)17-10-8-9-11(17)16-20-14(4,5)15(6,7)21-16/h8-10H,1-7H3
• InChIKey: DZQURIUJAGTAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate
• Synonyms: tert-Butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Database IDs

• CAS Number: 1072944-98-9
• MDL Number: MFCD11504960
• PubChem SID: 180673295
• PubChem CID: 46739108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8345
• LogD (pH = 7.4): 3.8345
• Log P: 3.8345
• Molar Refractivity: 74.4247 cm^3
• Polarizability: 31.663553 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%