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(3aS,6aS)-2-(2-Bromo-allyl)-5-methyl-4,6-dioxo-3-(R)-phenyl-hexahydro-pyrrolo[3,4-c]pyrazole-1-carboxylic acid methyl ester

View entire compound with spectra: 1 MS (GC)

(3aS,6aS)-2-(2-Bromo-allyl)-5-methyl-4,6-dioxo-3-(R)-phenyl-hexahydro-pyrrolo[3,4-c]pyrazole-1-carboxylic acid methyl ester
SpectraBase Compound ID 7pkQNzB6PGg
InChI InChI=1S/C17H18BrN3O4/c1-10(18)9-20-13(11-7-5-4-6-8-11)12-14(21(20)17(24)25-3)16(23)19(2)15(12)22/h4-8,12-14H,1,9H2,2-3H3/t12-,13-,14-/m0/s1
InChIKey VNNRUSCPKWGBTQ-IHRRRGAJSA-N
Mol Weight 408.25 g/mol
Molecular Formula C17H18BrN3O4
Exact Mass 407.048069 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AM5DqoPLZyK
Name (3aS,6aS)-2-(2-Bromo-allyl)-5-methyl-4,6-dioxo-3-(R)-phenyl-hexahydro-pyrrolo[3,4-c]pyrazole-1-carboxylic acid methyl ester
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Formula C17H18BrN3O4
InChI InChI=1S/C17H18BrN3O4/c1-10(18)9-20-13(11-7-5-4-6-8-11)12-14(21(20)17(24)25-3)16(23)19(2)15(12)22/h4-8,12-14H,1,9H2,2-3H3/t12-,13-,14-/m0/s1
InChIKey VNNRUSCPKWGBTQ-IHRRRGAJSA-N
Molecular Weight 408.252 g/mol
SMILES [C@]12(N(N([C@]([C@@]2(C(=O)N(C1=O)C)[H])(c1ccccc1)[H])CC(=C)Br)C(=O)OC)[H]
SPLASH splash10-066r-3942100000-f01c96ec9dac0b5f3b88
Source of Spectrum F-59-4459-17a
Synonyms 3-(2'-Bromoprop-2'-en-1'-yl)-2-carbomethoxy-6,8-dioxo-7-methyl-4-phenyl-2,3,7-triazabicyclo[3.3.0]octane isomer
Wiley ID 1678284