structure of (S)-1-(tert-butoxycarbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid

(S)-1-(tert-butoxycarbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid

CAS No.: 1001353-87-2
M. Wt: 243.299
M. Fa: C12H21NO4
InChI Key: ACHKRIQLSCPKKK-QMMMGPOBSA-N
Appearance: White Solid

Names and Identifiers of 1001353-87-2

CAS Number

1001353-87-2

EC Number

836-389-6

MDL Number

MFCD11040193

IUPAC Name

(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

InChI

InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-12(4,5)6-8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1

InChIKey

ACHKRIQLSCPKKK-QMMMGPOBSA-N

Canonical SMILES

CC1(CC(N(C1)C(=O)OC(C)(C)C)C(=O)O)C

Isomeric SMILES

CC1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)C

UNSPSC Code

12352100

Physical and chemical properties of 1001353-87-2

Boiling Point

345.1±35.0 °C at 760 mmHg

Density

1.1±0.1 g/cm3

Exact Mass

243.147064

Flash Point

162.5±25.9 °C

Index of Refraction

1.484

LogP

1.59

Molecular Formula

C12H21NO4

Molecular Weight

243.299

PSA

66.84000

Storage condition

2-8°C

Vapour Pressure

0.0±1.6 mmHg at 25°C

Safety Information of 1001353-87-2

Pictograms

Signal Word

Warning

Safety Data Sheet

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

Applications of 1001353-87-2

(S)-1-(tert-butoxycarbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid finds applications in various fields:

  • Pharmaceuticals: As an intermediate in the synthesis of bioactive compounds and drugs.
  • Peptide Synthesis: Used as a building block for creating peptide chains due to its amino acid-like structure.
  • Chemical Research: Employed in studies investigating structure-activity relationships in drug discovery.

Interaction Studies of 1001353-87-2

Interaction studies involving (S)-1-(tert-butoxycarbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid typically focus on its binding affinity to biological targets such as enzymes or receptors. Techniques used include:

  • Molecular Docking Studies: To predict how the compound interacts with specific proteins or enzymes at the molecular level.
  • High-throughput Screening: To evaluate its biological activity across various assays and identify potential therapeutic effects.

These studies help elucidate the mechanisms by which this compound exerts its biological effects and guide further modifications for improved efficacy .

Biological Activity of 1001353-87-2

The biological activity of (S)-1-(tert-butoxycarbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid is primarily linked to its role as a building block in drug development. Compounds of this type often exhibit pharmacological properties due to their structural resemblance to naturally occurring amino acids. The biological effects can include:

  • Antimicrobial Activity: Some derivatives have shown potential against bacterial strains.
  • Neuroprotective Effects: Similar compounds have been studied for their neuroprotective properties in models of neurodegenerative diseases.
  • Anticancer Properties: Certain derivatives have been evaluated for their ability to inhibit cancer cell proliferation.

Biological activity is typically assessed through various bioassays that measure the compound's efficacy against specific biological targets or pathways .

Physical sample testing spectrum (NMR) of 1001353-87-2

Physical sample testing spectrum (NMR) of 1001353-87-2

Retrosynthesis analysis of 1001353-87-2

  • Route#1

    Cas:84348-38-9
    Cas:1001353-87-2
  • Route#2

    Cas:24424-99-5
    Cas:1001353-87-2