tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate
- CAS NO.:1181816-12-5
- Empirical Formula: C11H17NO3
- Molecular Weight: 211.26
- MDL number: MFCD15071430
- EINECS: 1806241-263-5
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-07-11 17:04:31
What is tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate?
The Uses of tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate
tert-Butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate is a reagent used for the preparation of γ-butyrolactone derivative via Baeyer-Villiger monooxygenase (BVMO)-catalyzed oxidation.
Synthesis
A solution of crude tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate (1.00 g,4.69mmol, 1.00 equiv) in dichloromethane(20 mL) was treated with Dess-Martin periodinane(2.10g,4.95 mmol, 1.06 equiv) in two batches a few min apart at 0 °C. After 10 min, the ice bath wasremoved, and the reaction was monitored by TLC (50% ethyl acetate, PMA stain). After 30 min.the reaction was diluted with ethyl acetate and washed twice with satd sodium bicarbonate. Theorganic layer was dried over sodium sulfate, filtered, and concentrated. The crude product waspurified by flash chromatography (80g silica gel, 10 to 50% ethyl acetate/heptane; pure fractionswere identified by TLC with PMA stain; an unidentified impurity elutes slightly earlier than theproduct) to give tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate as a white solid (721 mg,73%). mp 114.5-116C.
Properties of tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate
Melting point: | 114.5-116 °C |
Boiling point: | 314.7±42.0 °C(Predicted) |
Density | 1.16±0.1 g/cm3(Predicted) |
storage temp. | 2-8°C |
pka | -0.93±0.20(Predicted) |
form | solid |
color | Pale yellow |
InChI | InChI=1S/C11H17NO3/c1-10(2,3)15-9(14)12-6-11(7-12)4-8(13)5-11/h4-7H2,1-3H3 |
CAS DataBase Reference | 1181816-12-5 |
Safety information for tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. |
Computed Descriptors for tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate
InChIKey | HQHRAGXKFOTSQE-UHFFFAOYSA-N |
SMILES | C1C2(CC(=O)C2)CN1C(OC(C)(C)C)=O |
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