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5-(2,4-Diaza-7-thia-3-oxo-bicyclo(3.3.0)octyl-6)-pentanoic acid, ethyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 Raman

5-(2,4-Diaza-7-thia-3-oxo-bicyclo(3.3.0)octyl-6)-pentanoic acid, ethyl ester
SpectraBase Compound ID 2NVI5dQWA4t
InChI InChI=1S/C12H20N2O3S/c1-2-17-10(15)6-4-3-5-9-11-8(7-18-9)13-12(16)14-11/h8-9,11H,2-7H2,1H3,(H2,13,14,16)
InChIKey MUWLFTBNWPHSDF-UHFFFAOYSA-N
Mol Weight 272.36 g/mol
Molecular Formula C12H20N2O3S
Exact Mass 272.119464 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID Lf1Y4nibZPn
Name 1H-Thieno[3,4-D]imidazole-4-pentanoic acid, hexahydro-2-oxo-, ethyl ester, [3as-(3aalpha,4beta,6aalpha)]-; 5-(2,4-diaza-7-thia-3-oxobicyclo[3.3.0]octyl-6)-pentanoic acid, ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 272.119463683 u
Formula C12H20N2O3S
InChI InChI=1S/C12H20N2O3S/c1-2-17-10(15)6-4-3-5-9-11-8(7-18-9)13-12(16)14-11/h8-9,11H,2-7H2,1H3,(H2,13,14,16)
InChIKey MUWLFTBNWPHSDF-UHFFFAOYSA-N
Molecular Weight 272.363 g/mol
SMILES N1C(NC2C1CSC2CCCCC(OCC)=O)=O
Spectrum/Structure Validation Score (Raman) 0.939724