Cas no 1699351-45-5 (tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate)

tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate structure
1699351-45-5 structure
Product Name:tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate
CAS No:1699351-45-5
MF:C15H28BrNO3
MW:350.291724205017
CID:5799648
PubChem ID:114773500
Update Time:2025-10-29

tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate Chemical and Physical Properties

Names and Identifiers

    • tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate
    • 1699351-45-5
    • EN300-1135422
    • Inchi: 1S/C15H28BrNO3/c1-5-6-7-8-9-19-13-11-17(10-12(13)16)14(18)20-15(2,3)4/h12-13H,5-11H2,1-4H3
    • InChI Key: OBPJYSDWJHEFIR-UHFFFAOYSA-N
    • SMILES: BrC1CN(C(=O)OC(C)(C)C)CC1OCCCCCC

Computed Properties

  • Exact Mass: 349.12526g/mol
  • Monoisotopic Mass: 349.12526g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 8
  • Complexity: 304
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4
  • Topological Polar Surface Area: 38.8?2

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Additional information on tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate

Comprehensive Guide to tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate (CAS No. 1699351-45-5)

tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate (CAS No. 1699351-45-5) is a specialized organic compound widely used in pharmaceutical and agrochemical research. This compound belongs to the class of pyrrolidine derivatives, which are known for their versatility in drug discovery and material science. With the increasing demand for novel bioactive molecules, tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate has gained attention for its potential applications in medicinal chemistry and organic synthesis.

The molecular structure of tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate features a pyrrolidine ring substituted with a bromo group and a hexyloxy side chain, protected by a tert-butyl carbamate moiety. This unique combination of functional groups makes it a valuable intermediate for constructing complex molecules. Researchers often utilize this compound in cross-coupling reactions, peptide modifications, and the synthesis of heterocyclic compounds.

One of the trending applications of tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate is in the development of small-molecule inhibitors targeting enzymes and receptors. Given the growing interest in AI-driven drug discovery, this compound has been explored in computational studies for its binding affinity and pharmacokinetic properties. Additionally, its role in green chemistry initiatives has been highlighted, as researchers seek sustainable synthetic pathways for bioactive intermediates.

From a commercial perspective, tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate is supplied by leading chemical manufacturers specializing in high-purity intermediates. The compound is typically available in research quantities, catering to academic institutions and pharmaceutical R&D labs. Quality control measures, including HPLC and NMR analysis, ensure its suitability for sensitive applications.

Recent advancements in flow chemistry and automated synthesis have further increased the demand for compounds like tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate. These technologies enable faster and more efficient production of complex intermediates, aligning with the industry's push toward digital transformation in chemical manufacturing.

For researchers handling tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate, proper storage conditions are essential. The compound should be kept in a cool, dry environment, away from light and moisture, to maintain stability. Safety data sheets (SDS) provide detailed guidelines for handling and disposal, ensuring compliance with laboratory safety standards.

In summary, tert-butyl 3-bromo-4-(hexyloxy)pyrrolidine-1-carboxylate (CAS No. 1699351-45-5) is a versatile building block in modern organic synthesis. Its applications span drug development, material science, and sustainable chemistry, making it a compound of interest for researchers worldwide. As the chemical industry evolves, this intermediate is expected to play a key role in next-generation therapeutic and industrial innovations.

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