(3S,4R)-3-Hydroxy-4-[(2S)-2-(Hydroxymethyl)-5-Oxo-1-Pyrrolidinyl]-2,2-Dimethyl-6-Chromanecarbonitrile

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Formula C17H20N2O4
IUPAC Name (3s,4r)-3-hydroxy-4-[(2s)-2-(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-2,2-dimethyl-chromane-6-carbonitrile
Molecular Mass 316.352 g·mol−1
Heat of Formation -577.1 ± 16.7 kJ·mol−1
Dipole Moment 4.05 ± 1.08 D
Volume 378.24 Å 3
Surface Area 317.49 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy 2.40 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,4r)-3-hydroxy-4-[(2s)-2-(hydroxymethyl)-5-oxo-1-pyrrolidinyl]-2,2-dimethyl-6-chromancarbonitrile
  • (3s,4r)-3-hydroxy-4-[(2s)-2-(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-2,2-dimethyl-chroman-6-carbonitrile
  • (3s,4r)-3-hydroxy-4-[(5s)-2-keto-5-methylol-pyrrolidin-1-yl]-2,2-dimethyl-chroman-6-carbonitrile
InChIKey PBEGNZBJXJTFMB-XZJROXQQSA-N
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