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954236-44-3

954236-44-3 Structure

954236-44-3 Structure
IdentificationBack Directory
[Name]

3-Oxo-1-oxa-8-aza-spiro[4.5]decane-8-carboxylic acid tert-butyl ester
[CAS]

954236-44-3
[Synonyms]

EOS-62192
8-Boc-3-oxo-1-oxa-8-azaspiro[4.5]decane
N-Boc-3-oxo-1-oxa-8-aza-spiro[4.5]decane
3-(tert-butoxycarbonyl)-3-aza-7-oxa-spiro[5.4]decan-9-one
tert-butyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
3 tert-butyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
3-Oxo-1-oxa-8-aza-spiro[4.5]decane-8-carboxylic acid tert-butyl ester
1-Oxa-8-azaspiro[4.5]decane-8-carboxylic acid, 3-oxo-, 1,1-diMethylethyl ester
[Molecular Formula]

C13H21NO4
[MDL Number]

MFCD10001421
[MOL File]

954236-44-3.mol
[Molecular Weight]

255.31
Chemical PropertiesBack Directory
[Melting point ]

65-66 °C(Solv: hexane (110-54-3))
[Boiling point ]

375.5±42.0 °C(Predicted)
[density ]

1.16
[storage temp. ]

Sealed in dry,2-8°C
[pka]

-0.85±0.20(Predicted)
[Appearance]

Off-white to light yellow Solid
[InChI]

InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-6-4-13(5-7-14)8-10(15)9-17-13/h4-9H2,1-3H3
[InChIKey]

XDSCHYPLQWGQRC-UHFFFAOYSA-N
[SMILES]

O1C2(CCN(C(OC(C)(C)C)=O)CC2)CC(=O)C1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H335-H315-H319
[Precautionary statements ]

P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard InformationBack Directory
[Uses]

tert-Butyl 3-Oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is used as a reactant in organic synthesis.
[Synthesis]

N-BOC-1-OXA-8-AZA-SPIRO[4.5]DECAN-3-OL

240401-09-6

3-Oxo-1-oxa-8-aza-spiro[4.5]decane-8-carboxylic acid tert-butyl ester

954236-44-3

General procedure for the synthesis of tert-butyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate from tert-butyl 3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate: tert-butyl 3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (30 g, 120 mmol) was dissolved at 0 °C in DMSO ( 300 mL) and triethylamine (58.5 mL, 420 mmol) was added. Subsequently, pyridine sulfur trioxide (65 g, 410 mmol, CAS No. 26412-87-3) was added in batches. The reaction mixture was stirred at room temperature for 2 h. The progress of the reaction was monitored by TLC (10% isopropanol/heptane) using iodine stain for color development. Upon completion of the reaction, the solution was poured into ice-cold water (1 L) and extracted with ethyl acetate (3 × 300 mL). The combined organic layers were washed sequentially with 0.5 N HCl (3 × 400 mL), sodium sulfite solution (1 × 400 mL), and saturated brine (1 × 400 mL). The organic layer was dried with anhydrous magnesium sulfate, filtered and concentrated under reduced pressure to give about 33 g of an orange oil. The oily substance was purified by fast column chromatography (2-20% isopropanol/heptane) to afford tert-butyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate as a white solid (28.8 g, 97% yield). The product was characterized by 1H NMR (400 MHz, CDCl3): δ 1.44-1.52 (m, 9H), 1.61-1.73 (m, 2H), 1.75-1.87 (m, 2H), 2.38 (s, 2H), 3.40 (ddd, J = 13.48, 10.24, 3.24 Hz, 2H), 3.67 (dt, J = 13.57, 4.48 Hz, 2H), 4.04 (s, 2H).

[References]

[1] Patent: WO2010/58318, 2010, A1. Location in patent: Page/Page column 26-27
[2] Patent: WO2018/26371, 2018, A1. Location in patent: Paragraph 0320
Spectrum DetailBack Directory
[Spectrum Detail]

3-Oxo-1-oxa-8-aza-spiro[4.5]decane-8-carboxylic acid tert-butyl ester(954236-44-3)1HNMR
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