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[(2S,5S)-5-heptyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

View entire compound with spectra: 1 MS (GC)

[(2S,5S)-5-heptyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SpectraBase Compound ID LXiF1JkJfJL
InChI InChI=1S/C21H30F3NO4S/c1-3-4-5-6-7-8-17-11-12-18(25(17)20(26)21(22,23)24)15-29-30(27,28)19-13-9-16(2)10-14-19/h9-10,13-14,17-18H,3-8,11-12,15H2,1-2H3/t17-,18-/m0/s1
InChIKey COIXSWDJCHRMSB-ROUUACIJSA-N
Mol Weight 449.53 g/mol
Molecular Formula C21H30F3NO4S
Exact Mass 449.184764 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Cl7QCLzhp8O
Name [(2S,5S)-5-heptyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CAS Registry Number 109063-61-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H30F3NO4S
InChI InChI=1S/C21H30F3NO4S/c1-3-4-5-6-7-8-17-11-12-18(25(17)20(26)21(22,23)24)15-29-30(27,28)19-13-9-16(2)10-14-19/h9-10,13-14,17-18H,3-8,11-12,15H2,1-2H3/t17-,18-/m0/s1
InChIKey COIXSWDJCHRMSB-ROUUACIJSA-N
Molecular Weight 449.529 g/mol
SMILES C(OS(c1ccc(cc1)C)(=O)=O)[C@]1(N(C(C(F)(F)F)=O)[C@@](CCCCCCC)(CC1)[H])[H]
SPLASH splash10-0fvl-2943000000-6f7b4c7380318056c1ad
Source of Spectrum Y-23-1061-0
Synonyms [(2S,5S)-5-heptyl-1-[2,2,2-tris(fluoranyl)ethanoyl]pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate 4-Methylbenzenesulfonic acid [(2S,5S)-5-heptyl-1-(2,2,2-trifluoro-1-oxoethyl)-2-pyrrolidinyl]methyl ester
Wiley ID 1387415