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Saturday, 4 February 2017

tert-Butyl 3a,4,7,7a-Tetrahydro-1H-isoindole-2(3H)-carboxylate


STR1
tert-Butyl 3a,4,7,7a-Tetrahydro-1H-isoindole-2(3H)-carboxylate
STR1 STR2 STR3 str4 str5
tert-Butyl 3a,4,7,7a-Tetrahydro-1H-isoindole-2(3H)-carboxylate 
 as a brown oil. % Purity: 93.72% (GC);
 
1H NMR (CDCl3, 400 MHz) δ: 1.47 (s, 9H), 1.89–194 (m, 2H), 2.20–2.33 (m, 4H), 3.08 (dd, J1 = 6.2 Hz, J2= 10.2 Hz, 1H), 3.17 (dd, J1 = 4.8 Hz, J2 = 10.4 Hz, 1H), 3.37–3.43 (m, 2H), 5.65 (s, 2H);
 
13C NMR (CDCl3, 100 MHz) δ: 24.63, 24.68, 28.49, 33.35, 34.23, 50.86, 50.92, 78.88, 124.19, 124.50, 155.22;
 
IR (CHCl3): ν = 756, 1128, 1170, 1217, 1411, 1685, 2937, 2978, 3009 cm–1;
 
TOFMS: [C13H21NO2 + H+]: calculated 224.1645, found 168.0958 (M-tBu + H)+ (100%), 246.1382 (M + Na)+ (5%).
 
GC conditions were as follows for compound 4; Agilent GC-FID 7890A, column: ZB-5MSi (30 m X 0.32 mm, 0.25 µm) with injector temperature 250 ºC and detector temperature 280 ºC, diluent was Methanol, Oven temperature was at 70 ºC isocratic for 3 min. then raised up to 250 ºC @ 20 ºC/min then 15 min. hold.
 
 
Org. Process Res. Dev., Article ASAP
DOI: 10.1021/acs.oprd.6b00399
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