structure of 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidin-2-one

1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidin-2-one

CAS No.: 1003309-09-8
M. Wt: 287.16200
M. Fa: C16H22BNO3
InChI Key: YYSWCEFASKJARU-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 1003309-09-8

CAS Number

1003309-09-8

MDL Number

MFCD22415356

IUPAC Name

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one

InChI

InChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-9-13(10-8-12)18-11-5-6-14(18)19/h7-10H,5-6,11H2,1-4H3

InChIKey

YYSWCEFASKJARU-UHFFFAOYSA-N

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3CCCC3=O

UNSPSC Code

12352100

Physical and chemical properties of 1003309-09-8

Acidity coefficient

0.00±0.20(Predicted)

Boiling Point

478.0±28.0 °C

Density

1.12±0.1 g/cm3

Exact Mass

287.16900

H Bond Acceptors

3

H Bond Donors

0

LogP

2.17760

Molecular Formula

C16H22BNO3

Molecular Weight

287.16200

PSA

38.77000

Storage condition

2-8°C

Safety Information of 1003309-09-8

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 1003309-09-8

4-(2-Oxo-1-pyrrolidinyl)phenylboronic acid pinacol ester has several potential applications:

  • Organic Synthesis: It is primarily used as a reagent in organic synthesis, particularly in coupling reactions that form carbon-carbon bonds.
  • Medicinal Chemistry: Due to its structural features, it may serve as a lead compound in drug discovery efforts targeting specific biological pathways or diseases.
  • Material Science: Boronic esters are also explored for their roles in creating functional materials, including sensors and polymers that respond to environmental changes.

Interaction Studies of 1003309-09-8

Interaction studies involving 4-(2-Oxo-1-pyrrolidinyl)phenylboronic acid pinacol ester focus on its reactivity with various substrates and biological targets. These studies often assess:

  • Binding Affinity: Evaluating how well this compound binds to specific enzymes or receptors.
  • Inhibition Studies: Investigating its potential as an inhibitor for certain biological processes, particularly those involving proteases or other enzymes that interact with boron-containing compounds.

Biological Activity of 1003309-09-8

While specific biological activity data for 4-(2-Oxo-1-pyrrolidinyl)phenylboronic acid pinacol ester is limited, compounds with similar structures often exhibit significant pharmacological properties. Boronic acids and their derivatives have been studied for their potential as enzyme inhibitors, particularly in the context of protease inhibition. The pyrrolidinyl component may also contribute to biological activity by influencing receptor binding or cellular uptake mechanisms.

Physical sample testing spectrum (NMR) of 1003309-09-8

Physical sample testing spectrum (NMR) of 1003309-09-8