tert-Butyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate

Name: tert-Butyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
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CAS No. 198835-06-2
Cat. No. CS-W008809
Purity≥97%
MDL No.MFCD09040745

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tert-Butyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate|CS-W008809

Structure of 198835-06-2

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General Information

CAS No. 198835-06-2
Cat. No. CS-W008809
Purity ≥97%
MDL No. MFCD09040745
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₁₇NO₃
Molecular Weight 211.26
Synonym(s) 2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 5-oxo-, 1,1-dimethylethyl ester
SMILES O=C1[C@H]2CN(C(OC(C)(C)C)=O)[C@H](C2)C1

Description

tert-Butyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate is a bench-stable, moisture-tolerant heterocyclic building block featuring a strained bicyclic core with a ketone and ester functionality. This rigid scaffold integrates readily into synthetic routes targeting bioactive molecules, particularly those requiring defined spatial orientation and metabolic stability.

Application

tert-Butyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate serves as a versatile bicyclic scaffold for the synthesis of nitrogen-containing heterocycles, particularly in medicinal chemistry applications. The molecule features a strained cyclohexane core with a ketone and a protected amine, enabling diverse transformations including reductive amination, nucleophilic addition, and ring-opening reactions. Its tert-butyl ester group offers stability and ease of removal under mild acidic conditions, facilitating downstream functionalization. This compound functions effectively as a building block in route development for bioactive molecules requiring constrained, rigid frameworks.

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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 46.61
LogP 1.5848
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Ketone

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

Key Words

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tert-Butyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate

CAS No. 198835-06-2

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