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1H-Isoindole-4-carboxylic acid, 2,3,3a,4,5,7a-hexahydro-3-oxo-2-(phenylmethyl)-, methyl ester, (3a.alpha.,4.beta.,7a.alpha.)-(.+-.)-

View entire compound with spectra: 1 MS (GC)

1H-Isoindole-4-carboxylic acid, 2,3,3a,4,5,7a-hexahydro-3-oxo-2-(phenylmethyl)-, methyl ester, (3a.alpha.,4.beta.,7a.alpha.)-(.+-.)-
SpectraBase Compound ID ytfQedn2JU
InChI InChI=1S/C17H19NO3/c1-21-17(20)14-9-5-8-13-11-18(16(19)15(13)14)10-12-6-3-2-4-7-12/h2-8,13-15H,9-11H2,1H3/t13-,14-,15+/m0/s1
InChIKey MIVBRKCFHJKKAG-SOUVJXGZSA-N
Mol Weight 285.34 g/mol
Molecular Formula C17H19NO3
Exact Mass 285.136493 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GBj7Ybb4wmr
Name 1H-Isoindole-4-carboxylic acid, 2,3,3a,4,5,7a-hexahydro-3-oxo-2-(phenylmethyl)-, methyl ester, (3a.alpha.,4.beta.,7a.alpha.)-(.+-.)-
CAS Registry Number 122457-63-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H19NO3
InChI InChI=1S/C17H19NO3/c1-21-17(20)14-9-5-8-13-11-18(16(19)15(13)14)10-12-6-3-2-4-7-12/h2-8,13-15H,9-11H2,1H3/t13-,14-,15+/m0/s1
InChIKey MIVBRKCFHJKKAG-SOUVJXGZSA-N
Molecular Weight 285.343 g/mol
SMILES C1(N(C[C@@]2(C=CC[C@@]([C@]12[H])(C(=O)OC)[H])[H])Cc1ccccc1)=O
SPLASH splash10-0006-9070000000-8e46647e8c34ddddd087
Source of Spectrum KC-1989-1004-52
Synonyms (1RS,2SR,6RS)-methyl 8-benzyl-9-oxo-8-azabicyclo[4.3.0]non-4-ene-2-carboxylate Methyl (3aR,4S,7aR)-2-benzyl-3-oxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate
Wiley ID 1289057