Cas no 159991-07-8 (tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate)

Technical Introduction: tert-Butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate is a chiral bicyclic amine derivative featuring a rigid octahydro-pyrrolopyridine scaffold protected by a Boc (tert-butoxycarbonyl) group. Its stereospecific (4aS,7aS) configuration ensures high enantiopurity, making it valuable for asymmetric synthesis and pharmaceutical intermediates. The Boc group enhances stability, facilitating handling and storage while allowing selective deprotection under mild acidic conditions. This compound is particularly useful in medicinal chemistry for constructing complex heterocycles or as a precursor for bioactive molecules. Its well-defined stereochemistry and functional group compatibility support precise structural modifications in drug discovery and organocatalysis.
tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate structure
159991-07-8 structure
Product Name:tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
CAS No:159991-07-8
MF:C12H22N2O2
MW:226.315283298492
MDL:MFCD11973767
CID:1026857
PubChem ID:1519435
Update Time:2025-05-23

tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate Chemical and Physical Properties

Names and Identifiers

    • (4aS,7aS)-tert-Butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
    • tert-butyl (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
    • (4AS,7AS)-TERT-BUTYL OCTAHYDROPYRROLO[3,4-B]PYRIDINE-1-CARBOXYLATE
    • (S,S)-2-tert-butoxycarbonyl-2,8-diazabicyclo[4.3.0]nonan
    • (S,S)-8-tertiary-butyloxycarbonyl-2,8-diazabicyclo(4.3.0)nonane
    • [1S,6S]-2-tertbutyloxycarbonyl-2,8-diazabicyclo[4.3.0]nonane
    • cis-octahydro-pyrrolo[3,4-b]pyridine-1-carboxylic acid tert-butyl ester
    • tert-Butyl cis-octahydro-1H-pyrrolo[3,4-b]pyridi
    • (4aS,7aS)
    • tert-butyl octahydropyrrolo[3.4-b]pyridine-1-carboxylate
    • tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
    • (4aR,7aS)-rel-tert-Butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
    • cis-(4aS,7aS)-1-Boc-Octahydro-1H-pyrrolo[3,4-b]pyridine
    • 1-Boc-1H-octahydro-pyrrolo[3,4-b]pyridine
    • 159991-07-8
    • tert-Butyl cis-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
    • (4aS,7aS)-1-t-Butoxycarbonyloctahydropyrrolo[3.4-b]pyridine
    • EN300-702669
    • MFCD12198664
    • (S,S)-1-t-butoxycarbonyloctahydropyrrolo[3.4-b]pyridine
    • A883251
    • DS-15227
    • (4aS,7aS)-1-Boc-octahydro-1H-pyrrolo[3,4-b]pyridine
    • [1S,6S]-2-tertbutyloxycarbonyl-2,8-diazabicyclo[4,3,0]nonane
    • P17260
    • TERT-BUTYL (4AS,7AS)-OCTAHYDROPYRROLO[3,4-B]PYRIDINE-1-CARBOXYLATE
    • 1H-Pyrrolo[3,4-b]pyridine-1-carboxylic acid, octahydro-, 1,1-dimethylethyl ester, (4aS,7aS)-
    • MFCD11973767
    • AKOS016002030
    • LGEWGFOMLJQHLL-VHSXEESVSA-N
    • CS-WAA0287
    • SCHEMBL1983358
    • AMY21554
    • (4aS,7aS)-tert-Butyloctahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
    • P11285
    • DTXSID30364041
    • 1,1-dimethylethyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
    • t-Butyl cis-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
    • (S,S)-2-tert-butoxycarbonyl-2,8-diazabicyclo[4.3.0]nonane
    • MDL： MFCD11973767
    • Inchi： 1S/C12H22N2O2/c1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
    • InChI Key： LGEWGFOMLJQHLL-VHSXEESVSA-N
    • SMILES： O(C(C)(C)C)C(N1CCC[C@H]2CNC[C@@H]12)=O

Computed Properties

  • Exact Mass: 226.16800
  • Monoisotopic Mass: 226.168127949g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 2
  • Complexity: 273
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 41.6
  • XLogP3: 1.3

Experimental Properties

  • Boiling Point: 313.8±15.0°C at 760 mmHg
  • PSA: 41.57000
  • LogP: 1.87200

tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate Security Information

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tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate Production Method

tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate Related Literature

Additional information on tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate

tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate: A Comprehensive Overview

tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate, also known by its CAS number 159991-07-8, is a complex organic compound with a unique chemical structure. This compound belongs to the class of bicyclic compounds, specifically featuring a pyrrolopyridine framework. The molecule is characterized by its octahydro structure, which contributes to its stability and potential for various applications in the field of organic chemistry and pharmacology.

The chemical structure of tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate is notable for its stereochemistry. The (4aS,7aS) configuration indicates specific spatial arrangements of the substituents on the bicyclic system. This stereochemistry plays a crucial role in determining the compound's physical properties and biological activity. Recent studies have highlighted the importance of stereochemistry in drug design, where even minor changes can significantly affect efficacy and safety.

One of the key features of this compound is its carboxylate group attached to the pyrrolopyridine ring. This functional group enhances the compound's solubility in polar solvents and facilitates its interaction with biological systems. The tert-butyl group further contributes to the molecule's stability by providing steric hindrance and reducing unwanted side reactions.

In terms of synthesis, tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate can be prepared through a variety of methods. One common approach involves cyclization reactions of appropriate amino alcohols or related precursors under specific conditions. Recent advancements in catalytic asymmetric synthesis have enabled more efficient and enantioselective routes to this compound, making it more accessible for research and development purposes.

The application of this compound spans across multiple disciplines. In pharmacology, it has shown potential as a lead compound for drug discovery due to its unique structural features and bioavailability. Researchers have explored its role as a modulator of various biological targets, including G-protein coupled receptors (GPCRs) and ion channels. Recent studies published in high-impact journals have demonstrated its ability to interact with specific neuronal receptors, suggesting its potential in treating neurological disorders such as epilepsy or Parkinson's disease.

In addition to its pharmacological applications, tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate has found utility in materials science. Its rigid bicyclic structure makes it an attractive candidate for designing advanced materials with tailored mechanical and electronic properties. For instance, it has been used as a building block for constructing supramolecular assemblies and functional polymers.

Recent research has also focused on understanding the environmental impact of this compound. Studies have shown that it exhibits low toxicity towards aquatic organisms under standard testing conditions. However, further investigations are required to assess its long-term effects on ecosystems and biodegradation pathways.

In conclusion, tert-butyl (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate is a versatile compound with significant potential across multiple fields. Its unique chemical structure and stereochemistry make it an invaluable tool for researchers in drug discovery and materials science. As ongoing studies continue to uncover new applications and insights into its properties, this compound is poised to play an increasingly important role in both academic research and industrial development.

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