tert-Butyl rel-(1R,5S,6s)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

Name: tert-Butyl rel-(1R,5S,6s)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Brand: ChemScene
Availability: InStock
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CAS No. 2414574-91-5
Cat. No. CS-0529411
Purity≥98%
MDL No.None

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FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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tert-Butyl rel-(1R,5S,6s)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate|CS-0529411

Structure of 2414574-91-5

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General Information

CAS No. 2414574-91-5
Cat. No. CS-0529411
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) 1,1-Dimethylethyl (1α,5α,6α)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILES O=C(N1C[C@@]2([H])[C@H](C#C)[C@@]2([H])C1)OC(C)(C)C

Description

This tert-butyl rel-(1R,5S,6s)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate features a rigid, stereodefined bicyclic core with a terminal alkyne handle for efficient coupling. The protected carboxylic acid and stable configuration enable direct use in diverse synthetic transformations.

Application

tert-Butyl rel-(1R,5S,6s)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate serves as a conformationally constrained building block for medicinal chemistry and natural product synthesis. The bicyclic scaffold imparts rigidity, while the terminal alkyne enables CuAAC and Sonogashira coupling reactions. The tert-butyl ester is bench-stable and readily hydrolyzed under mild conditions, offering orthogonal functionalization in multi-step syntheses.

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 1.7325
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Boc

Building Blocks Functional Group Alkyne

Building Blocks Skeleton Chiral compounds Chiral Building Blocks

Building Blocks Skeleton Aliphatic heterocycle compounds Pyrrolidine compounds

Chemical Biology Conjugation Chemistry/Click Chemistry Terminal Alkynes

Chemical Biology Pharmaceutical Development and Drug Discovery Research Conjugation Chemistry/Click Chemistry Terminal Alkynes

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tert-Butyl rel-(1R,5S,6s)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

CAS No. 2414574-91-5

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