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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

Cyclopropyl-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

Cyclopropyl-[4-(furan-2-carbonyl)piperazin-1-yl]methanone bmse011335 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

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Molecular Formula: C13H16N2O3

Natural Isotopic Abundance Mass: 248.27773999999985

Mono-Isotopic Molecular Masses:

  • C12N14: 248.116092382
  • C13N14: 261.15970527600024
  • C12N15: 250.11016216800002
  • C13N15: 263.1537750620003

InChI string: InChI=1S/C13H16N2O3/c16-12(10-3-4-10)14-5-7-15(8-6-14)13(17)11-2-1-9-18-11/h1-2,9-10H,3-8H2

IUPAC: cyclopropyl-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

wwPDB CCD: JMM

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)