(3R,4R,5S)-4-Amino-1-[Ethyl(Isopropyl)Carbamoyl]-5-{[(Trifluoroacetyl)Amino]Methyl}-3-Pyrrolidinecarboxylic Acid

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Formula C14H23F3N4O4
IUPAC Name (3r,4r,5s)-4-amino-1-[ethyl(isopropyl)carbamoyl]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid
Molecular Mass 368.352 g·mol−1
Heat of Formation -1460.6 ± 16.7 kJ·mol−1
Dipole Moment 5.38 ± 1.08 D
Volume 423.57 Å 3
Surface Area 333.93 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy 0.18 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4r,5s)-4-amino-1-(ethyl-isopropyl-carbamoyl)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid
  • (3r,4r,5s)-4-amino-1-(ethyl-propan-2-yl-carbamoyl)-5-[(2,2,2-trifluoroethanoylamino)methyl]pyrrolidine-3-carboxylic acid
  • (3r,4r,5s)-4-amino-1-(ethyl-propan-2-ylcarbamoyl)-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid
  • (3r,4r,5s)-4-amino-1-[(ethyl-isopropylamino)-oxomethyl]-5-[[(2,2,2-trifluoro-1-oxoethyl)amino]methyl]-3-pyrrolidinecarboxylic acid
InChIKey KRSIVMHLZOHCGR-KXUCPTDWSA-N
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