For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

6-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 2-bromoethyl ester

View entire compound with spectra: 1 NMR, and 3 MS (GC)

6-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 2-bromoethyl ester
SpectraBase Compound ID EWQaEoONOxJ
InChI InChI=1S/C18H17BrN2O5S/c1-18(2)12(17(25)26-8-7-19)21-15(24)11(16(21)27-18)20-13(22)9-5-3-4-6-10(9)14(20)23/h3-6,11-12,16H,7-8H2,1-2H3
InChIKey VONRPZFYBPHPMF-UHFFFAOYSA-N
Mol Weight 453.31 g/mol
Molecular Formula C18H17BrN2O5S
Exact Mass 452.004156 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 9oyPF0ZOWh5
Name 6-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 2-bromoethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.004155824 u
Formula C18H17BrN2O5S
InChI InChI=1S/C18H17BrN2O5S/c1-18(2)12(17(25)26-8-7-19)21-15(24)11(16(21)27-18)20-13(22)9-5-3-4-6-10(9)14(20)23/h3-6,11-12,16H,7-8H2,1-2H3
InChIKey VONRPZFYBPHPMF-UHFFFAOYSA-N
Molecular Weight 453.307 g/mol
SMILES C(=O)(C1C(C)(C)SC2C(C(=O)N12)N1C(=O)C2=CC=CC=C2C1=O)OCCBr