tert-Butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

Name: tert-Butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
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CAS No. 1936077-76-7
Cat. No. CS-0048476
Purity≥98%
MDL No.None

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tert-Butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate|CS-0048476

Structure of 1936077-76-7

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General Information

CAS No. 1936077-76-7
Cat. No. CS-0048476
Purity ≥98%
MDL No. None
Storage 4°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₂H₁₇NO₂
Molecular Weight 207.27
Synonym(s) 3-Azabicyclo[3.1.0]hexane-3-carboxylic acid, 1-ethynyl-, 1,1-dimethylethyl ester
SMILES CC(C)(C)OC(=O)N1CC2CC2(C1)C#C

Description

tert-Butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is a sterically hindered, bench-stable alkyne-containing building block featuring a strained azabicyclic core. This structure enables efficient copper-catalyzed cycloadditions and facilitates the incorporation of functionalized alkynes into complex molecular architectures.

Application

tert-Butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate serves as a versatile building block for the synthesis of nitrogen-containing heterocycles, particularly in the construction of constrained bicyclic scaffolds. Its terminal alkyne functionality enables efficient copper-catalyzed azide-alkyne cycloaddition (CuAAC), facilitating rapid access to triazole-linked architectures. The tert-butyl ester group offers stability and ease of purification, while the bicyclic core provides defined stereochemistry and rigidity beneficial for medicinal chemistry applications.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 29.54
LogP 1.8766
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aliphatic heterocycle compounds Pyrrolidine compounds

Building Blocks Skeleton Aliphatic heterocycle compounds Piperidine compounds

Building Blocks Skeleton Bridge Rings compounds Other bridge ring compounds

Building Blocks Skeleton Fatty ring compounds Cyclopropane compounds

Key Words

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tert-Butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

CAS No. 1936077-76-7

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