Description

tert-Butyl 2,5-diazaspiro[3.4]octane-5-carboxylate (CAS No. 1086398-04-0) is a high-purity, nitrogen-containing spirocyclic compound with the molecular formula C₁₁H₂₀N₂O₂. This Boc-protected diazaspiro derivative is a valuable intermediate in organic synthesis and pharmaceutical research, particularly for the development of novel bioactive molecules and drug candidates. Its unique spiro[3.4]octane scaffold offers steric and conformational constraints that are highly desirable in medicinal chemistry for modulating target interactions. The compound is supplied as a white to off-white solid with ≥95% purity (HPLC) and is rigorously characterized by ¹H NMR, ¹³C NMR, and mass spectrometry. Suitable for use in peptide mimetics, heterocyclic chemistry, and as a building block for kinase inhibitors or GPCR-targeted compounds. Packaged under inert atmosphere to ensure stability and shipped with comprehensive analytical data.

Properties

• CAS Number: 1086398-04-0
• Complexity: 266
• IUPAC Name: tert-butyl 2,5-diazaspiro[3.4]octane-5-carboxylate
• InChI: InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-6-4-5-11(13)7-12-8-11/h12H,4-8H2,1-3H3
• InChI Key: XKASCTCECDLMSI-UHFFFAOYSA-N
• Exact Mass: 212.152477885
• Molecular Formula: C11H20N2O2
• Molecular Weight: 212.29
• SMILES: CC(C)(C)OC(=O)N1CCCC12CNC2
• Topological: 41.6
• Monoisotopic Mass: 212.152477885
• Synonyms: tert-Butyl 2,5-diazaspiro[3.4]octane-5-carboxylate, DTXSID00677312, tert-butyl 2,5-diazaspiro(3.4)octane-5-carboxylate, DTXCID00628061, 989-280-1, 1086398-04-0, 5-Boc-2,5-Diaza-spiro[3.4]octane, 5-Boc-2,5-diazaspiro[3.4]octane, 2,5-Diazaspiro[3.4]octane-5-carboxylic acid tert-butyl ester, MFCD11501186, 2,5-Diazaspiro[3.4]octane-5-carboxylicacid tert-butyl ester, 2,5-Diazaspiro[3.4]octane-5-carboxylicacid-1,1-dimethylethylester, SCHEMBL18340068, LTB39804, AKOS015899705, PB26648, AS-36315, SY067905, CS-0000671, 5-Boc-2,5-diaza-spiro[3.4]octane, AldrichCPR, AU-004/43508084, tert-Butyl2,5-diazaspiro[3.4]octane-5-carboxylate

Application

This Boc-protected diazaspiro compound serves as a versatile scaffold in medicinal chemistry, particularly for designing constrained peptidomimetics and small molecule inhibitors. Researchers utilize it to introduce three-dimensional complexity into drug candidates, improving target selectivity and metabolic stability. The spirocyclic structure is valuable for probing protein-ligand interactions in kinase and receptor-based drug discovery programs. It’s also employed in the synthesis of novel heterocycles for chemical biology studies.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.