Cas no 790705-08-7 (tert-Butyl 4-methyleneazepane-1-carboxylate)

Tert-Butyl 4-methyleneazepane-1-carboxylate is a versatile intermediate in organic synthesis, particularly valuable for the construction of azepane-based scaffolds. The tert-butyloxycarbonyl (Boc) protecting group enhances stability, facilitating handling and storage under standard conditions. The methylene substituent at the 4-position offers a reactive site for further functionalization, enabling diverse derivatization strategies. This compound is commonly employed in pharmaceutical and agrochemical research, where azepane rings serve as key pharmacophores. Its well-defined reactivity and compatibility with a range of synthetic transformations make it a practical choice for the development of complex molecules. The Boc group can be readily cleaved under mild acidic conditions, allowing for selective deprotection when required.
tert-Butyl 4-methyleneazepane-1-carboxylate structure
790705-08-7 structure
Product Name:tert-Butyl 4-methyleneazepane-1-carboxylate
CAS No:790705-08-7
MF:C12H21NO2
MW:211.30064368248
MDL:MFCD13182385
CID:1040732
PubChem ID:46941824
Update Time:2025-06-07

tert-Butyl 4-methyleneazepane-1-carboxylate Chemical and Physical Properties

Names and Identifiers

    • tert-Butyl 4-methyleneazepane-1-carboxylate
    • tert-butyl 4-methylideneazepane-1-carboxylate
    • SCHEMBL689236
    • 4-Methylene-azepane-1-carboxylic acid tert-butyl ester
    • tert-butyl 4-methylene-azepan-1-carboxylate
    • AKOS015841207
    • tert-Butyl4-methyleneazepane-1-carboxylate
    • FNRDFZBLWSYXJS-UHFFFAOYSA-N
    • AT29827
    • EN300-5076077
    • 790705-08-7
    • DTXSID00677478
    • DB-344366
    • MDL: MFCD13182385
    • Inchi: 1S/C12H21NO2/c1-10-6-5-8-13(9-7-10)11(14)15-12(2,3)4/h1,5-9H2,2-4H3
    • InChI Key: FNRDFZBLWSYXJS-UHFFFAOYSA-N
    • SMILES: O(C(N1CCC(=C)CCC1)=O)C(C)(C)C

Computed Properties

  • Exact Mass: 211.157228913g/mol
  • Monoisotopic Mass: 211.157228913g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 253
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.2
  • Topological Polar Surface Area: 29.5?2

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Additional information on tert-Butyl 4-methyleneazepane-1-carboxylate

tert-Butyl 4-methyleneazepane-1-carboxylate (CAS No. 790705-08-7): A Comprehensive Overview

tert-Butyl 4-methyleneazepane-1-carboxylate, identified by the CAS number 790705-08-7, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and medicinal research. This compound belongs to the azepane class, characterized by a seven-membered ring containing two nitrogen atoms. The presence of a methylidene group at the 4-position and a tert-butyl ester moiety at the 1-position imparts unique chemical and pharmacological properties, making it a valuable intermediate in the synthesis of biologically active molecules.

The structure of tert-butyl 4-methyleneazepane-1-carboxylate is of particular interest due to its potential applications in drug development. The azepane core is known for its stability and ability to mimic certain biological structures, which makes it a favorable scaffold for designing novel therapeutic agents. The methylidene group introduces a reactive site that can be further functionalized, while the tert-butyl ester provides a protective group that can be later removed under specific conditions.

In recent years, there has been growing interest in azepane derivatives as pharmacophores due to their demonstrated efficacy in various therapeutic areas. For instance, studies have shown that azepane-based compounds exhibit promising activity against neurological disorders, including Alzheimer's disease and epilepsy. The unique spatial arrangement of atoms in the azepane ring allows for optimal interaction with biological targets, making it an attractive motif for drug design.

tert-Butyl 4-methyleneazepane-1-carboxylate has been explored as a key intermediate in the synthesis of more complex molecules with potential therapeutic applications. Researchers have leveraged its structural features to develop novel inhibitors targeting enzymes involved in inflammatory pathways. These inhibitors have shown considerable promise in preclinical studies, demonstrating anti-inflammatory effects comparable to existing drugs but with improved selectivity and reduced side effects.

The synthesis of tert-butyl 4-methyleneazepane-1-carboxylate involves multi-step organic reactions that require precise control over reaction conditions. The introduction of the methylidene group at the 4-position is typically achieved through dehydration or elimination reactions, while the esterification of the carboxylic acid group at the 1-position is performed using standard esterification techniques. Advanced synthetic methodologies, such as catalytic hydrogenation and cross-coupling reactions, have also been employed to enhance yield and purity.

The pharmacological profile of tert-butyl 4-methyleneazepane-1-carboxylate has been thoroughly investigated in various preclinical models. Initial studies have revealed that this compound exhibits moderate solubility in water and lipids, suggesting its potential for oral administration. Additionally, its metabolic stability has been assessed through in vitro studies, indicating that it can withstand enzymatic degradation under physiological conditions.

In vivo studies have further demonstrated the pharmacological activity of tert-butyl 4-methyleneazepane-1-carboxylate. Animal models have shown that this compound can modulate neurotransmitter release, leading to potential applications in treating neurological disorders. Furthermore, its ability to interact with specific receptors has been highlighted, providing insights into its mechanism of action.

The future prospects of tert-butyl 4-methyleneazepane-1-carboxylate in pharmaceutical research are promising. Ongoing studies aim to optimize its synthetic routes for large-scale production and to explore its potential in clinical trials. Collaborative efforts between academic institutions and pharmaceutical companies are expected to accelerate the development of novel drugs based on this compound.

The impact of tert-butyl 4-methyleneazepane-1-carboxylate extends beyond its immediate applications in drug development. Its structural features have inspired new methodologies in organic synthesis and have provided valuable insights into the design of biologically active molecules. As research continues to uncover new therapeutic targets and mechanisms, compounds like this are poised to play a crucial role in addressing unmet medical needs.

In conclusion, tert-butyl 4-methyleneazepane-1-carboxylate (CAS No. 790705-08-7) represents a significant advancement in pharmaceutical chemistry. Its unique structure and versatile reactivity make it a valuable tool for developing novel therapeutic agents with potential applications across multiple therapeutic areas. As research progresses, this compound is expected to contribute significantly to the field of medicinal chemistry and improve patient outcomes worldwide.

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