Biological Magnetic Resonance Data Bank

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

(3S)-1-methylsulfonylpiperidine-3-carboxylic Acid

NMR Quality Control Of Fragment Libraries For Screening synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C7H13NO4S

Natural Isotopic Abundance Mass: 207.2474199999999

Mono-Isotopic Molecular Masses:

  • C12N14: 207.056528901
  • C13N14: 214.08001276700003
  • C12N15: 208.053563794
  • C13N15: 215.07704766000003

InChI string: InChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1

IUPAC: (3S)-1-methylsulfonylpiperidine-3-carboxylic acid

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,