Description

tert-Butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CAS No. 201162-53-0) is a highly specialized bicyclic compound with the molecular formula C₁₁H₂₀N₂O₂. This Boc-protected diazabicyclo derivative is a valuable intermediate in organic synthesis and pharmaceutical research, particularly in the development of novel drug candidates and bioactive molecules. The compound features a rigid bicyclic scaffold with tertiary amine and carboxylate functionalities, making it an ideal building block for medicinal chemistry applications. Supplied as a high-purity solid, it is rigorously tested to ensure compliance with industry standards for quality and consistency. Suitable for use in peptide coupling reactions, heterocyclic chemistry, and as a precursor for complex molecular architectures.

Properties

• CAS Number: 201162-53-0
• Complexity: 248
• IUPAC Name: tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h8-9,12H,4-7H2,1-3H3
• InChI Key: PSDAEKDIOQXLLC-UHFFFAOYSA-N
• Exact Mass: 212.152477885
• Molecular Formula: C11H20N2O2
• Molecular Weight: 212.29
• SMILES: CC(C)(C)OC(=O)N1CC2CCC(C1)N2
• Topological: 41.6
• Monoisotopic Mass: 212.152477885
• Synonyms: tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate, DTXSID10619829, tert-butyl 3,8-diazabicyclo(3.2.1)octane-3-carboxylate, DTXCID70570583, 815-170-9, 201162-53-0, 3-Boc-3,8-Diazabicyclo[3.2.1]octane, 3,8-Diazabicyclo[3.2.1]octane-3-carboxylic acid, 1,1-dimethylethyl ester, MFCD17016700, 3-Boc-3,8-diaza-bicyclo[3.2.1]octane, 3,8-Diazabicyclo[3.2.1]octane-3-carboxylic acid tert-butyl ester, SCHEMBL400513, PSDAEKDIOQXLLC-UHFFFAOYSA-N, AKOS015919921, CS-W004996, GS-4137, PB37425, SB20133, SY020354, EN300-50908, 3-Boc-3 pound not8-Diazabicyclo[3.2.1]octane, tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-, tert-butyl 3.8-diazabicyclo[3.2.1]octane-3-carboxylate, Z608067064

This compound is widely utilized as a key intermediate in the synthesis of pharmaceutical agents, particularly those targeting neurological and cardiovascular disorders. Its rigid bicyclic structure makes it valuable for developing constrained peptidomimetics and bioactive scaffolds. Researchers also employ it in the preparation of ligands for receptor binding studies and enzyme inhibition assays. The Boc-protected amine group allows for selective deprotection under mild acidic conditions, enabling further functionalization.

Safety and Hazards

GHS Hazard Statements

• H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (66.7%)
• Acute Tox. 4 (16.7%)
• Skin Irrit. 2 (83.3%)
• Eye Irrit. 2 (83.3%)
• Acute Tox. 4 (16.7%)
• STOT SE 3 (66.7%)

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