tert-Butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate hydrochloride

Name: tert-Butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate hydrochloride
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CAS No. 1384424-52-5
Cat. No. CS-0146939
Purity≥96%
MDL No.MFCD23115604

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tert-Butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate hydrochloride|CS-0146939

Structure of 1384424-52-5

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General Information

CAS No. 1384424-52-5
Cat. No. CS-0146939
Purity ≥96%
MDL No. MFCD23115604
Storage 4°C, sealed storage, away from moisture
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₀H₁₉ClN₂O₂
Molecular Weight 234.72
Synonym(s) tert-butyl (1R,5S)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate hydrochloride
SMILES O=C(N1C2CNCC1C2)OC(C)(C)C.[H]Cl

Description

tert-Butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate hydrochloride delivers a rigid, nitrogen-rich bicyclic scaffold with enhanced solubility and stability under standard conditions. This bench-stable salt features a protected amine for straightforward derivatization, enabling efficient incorporation into complex molecular architectures.

Application

tert-Butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate hydrochloride serves as a stable, bench-ready building block for the synthesis of constrained diazabicyclic scaffolds. Its tertiary amine functionality enables straightforward protonation and salt formation, enhancing solubility and handling. The protected carboxylic acid group facilitates selective deprotection and coupling reactions, while the bicyclic core provides rigidity beneficial in medicinal chemistry applications. Functions effectively in standard amide coupling and reductive amination workflows.

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 : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362-P405-P501

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Computational Chemistry Data

TPSA 41.57
LogP 1.3894
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 Aliphatic heterocycle compounds Azetidine compounds

Building Blocks Skeleton Bridge Rings compounds Other bridge ring compounds

Key Words

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tert-Butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate hydrochloride

CAS No. 1384424-52-5

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