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Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-methylpropanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-methylpropanamide bmse012159 - Data

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-methylpropanamide synonyms

Wikipedia:

Graphical representations:

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-methylpropanamide

View large 3D structure

Molecular Formula: C12H18N2O3

Natural Isotopic Abundance Mass: 238.28292

Mono-Isotopic Molecular Masses:

  • C12N14: 238.131742446
  • C13N14: 250.17200050200006
  • C12N15: 240.12581223200002
  • C13N15: 252.16607028800007

InChI string: InChI=1S/C12H18N2O3/c1-13-10(15)6-7-14-11(16)8-4-2-3-5-9(8)12(14)17/h8-9H,2-7H2,1H3,(H,13,15)/t8-,9-/m0/s1

EU-OPENSCREEN: EOS102886

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)