Origins of Stereoselectivity in Chiral Aminoalcohol Catalysis of Oxyallyl Cation-Indole Reactions

Org Lett. 2017 Oct 20;19(20):5685-5688. doi: 10.1021/acs.orglett.7b02851. Epub 2017 Oct 4.

Abstract

The enantioselective coupling of indoles with racemic α-tosyloxy ketones mediated by a chiral amino alcohol catalyst is studied with density functional theory (DFT) calculations. The addition of indole to an oxyallyl cation intrinsically favors the (S,S) and (R,R) stereoisomeric products through electrostatic interactions in the transition state. Our model shows that the enantioselectivity is controlled by the cyclohexane moiety of the catalyst; selectivity diminishes upon removal of the cyclohexane ring. Substitution to enhance the enantioselectivity of this reaction is proposed.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Amino Alcohols / chemistry*
  • Catalysis
  • Cations
  • Indoles
  • Molecular Structure
  • Stereoisomerism

Substances

  • Amino Alcohols
  • Cations
  • Indoles