1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidine

• ChemBase ID: 296563
• Molecular Formular: C17H24BNO3
• Molecular Mass: 301.18836
• Monoisotopic Mass: 301.18492403
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCCC1
• InChI: InChI=1S/C17H24BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-7-13(8-10-14)15(20)19-11-5-6-12-19/h7-10H,5-6,11-12H2,1-4H3
• InChIKey: LVIFPVRUEPSHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidine
• IUPAC Traditional name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidine
• Synonyms: 1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidine; 4-(1-Pyrrolidinylcarbonyl)benzeneboronic acid pinacol ester; 4-(吡咯烷-1-羰基)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD09027085
• PubChem SID: 180682094
• PubChem CID: 46739028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3701
• LogD (pH = 7.4): 3.3701
• Log P: 3.3701
• Molar Refractivity: 82.1259 cm^3
• Polarizability: 33.466476 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%