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

• ChemBase ID: 141481
• Molecular Formular: C17H24BNO3
• Molecular Mass: 301.18836
• Monoisotopic Mass: 301.18492403
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)B1OC(C(O1)(C)C)(C)C)N1CCCC1
• InChI: InChI=1S/C17H24BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-7-8-13(12-14)15(20)19-10-5-6-11-19/h7-9,12H,5-6,10-11H2,1-4H3
• InChIKey: CLPFNNNIZHMNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027086
• PubChem SID: 162235715; 24885548
• PubChem CID: 16218348

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3700998
• LogD (pH = 7.4): 3.3701
• Log P: 3.3701
• Molar Refractivity: 82.1259 cm^3
• Polarizability: 33.46564 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-98 °C; 95-99°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C17H24BNO3

DETAILS

Sigma Aldrich - 680222

Packaging
1 g in glass bottle