BMRB

Biological Magnetic Resonance Data Bank


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

1-(phenylmethyl)-4-pyrrol-1-ylpiperidine

NMR Quality Control Of Fragment Libraries For Screening synonyms

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Molecular Formula: C16H20N2

Natural Isotopic Abundance Mass: 240.34339999999975

Mono-Isotopic Molecular Masses:

  • C12N14: 240.16264865
  • C13N14: 256.2163260580001
  • C12N15: 242.156718436
  • C13N15: 258.2103958440002

InChI string: InChI=1S/C16H20N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-7,10-11,16H,8-9,12-14H2

IUPAC: 1-(phenylmethyl)-4-pyrrol-1-ylpiperidine

wwPDB CCD: AXG

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)