tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate

Name: tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate
Brand: ChemScene
Availability: InStock
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CAS No. 858671-91-7
Cat. No. CS-0038486
Molecule weight212.29
Purity≥95%
MDL No.MFCD18249863

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tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate|CS-0038486

Structure of 858671-91-7

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General Information

CAS No. 858671-91-7
Cat. No. CS-0038486
Purity ≥95%
MDL No. MFCD18249863
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₂₀N₂O₂
Molecular Weight 212.29
Synonym(s) Racemic 2,5-diaza-bicyclo[2.2.2]octane-2-carboxylic acid tert-butyl ester
SMILES O=C(OC(C)(C)C)N1C[C@@H]2CC[C@H]1CN2

Description

tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate delivers a rigid, electron-rich bicyclic scaffold with tunable basicity. This bench-stable, moisture-tolerant building block integrates seamlessly into catalytic systems and asymmetric synthesis, offering enhanced stereocontrol through its constrained geometry and strategically positioned nitrogen atoms.

Application

tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate serves as a robust, bench-stable scaffold for the synthesis of constrained diamines and nitrogen-rich heterocycles. Its rigid bicyclic core enables precise spatial control in medicinal chemistry applications, while the tert-butyl ester facilitates straightforward deprotection under mild acidic conditions. The molecule exhibits excellent functional group tolerance and is compatible with standard coupling and reduction protocols, making it a versatile building block for targeted library synthesis.

Synthesis

Route1
- In-stock
  
  24424-99-5
- 1192-92-3
- ~41%
- In-stock
  
  858671-91-7
References
- MEMORY PHARMACEUTICALS CORPORATION Patent: WO2005/63767 A2, 2005 ; Location in patent: Page/Page column 52 ; WO 2005/063767 A2

Safety Information

Download SDS

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 41.57
LogP 1.3577
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aliphatic heterocycle compounds Piperidine compounds

Building Blocks Skeleton Aliphatic heterocycle compounds Piperazine compounds

Building Blocks Skeleton Bridge Rings compounds Other bridge ring compounds

Drug Discovery Cancer KRAS

Key Words

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tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate

CAS No. 858671-91-7

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