SpectraBase Spectrum ID |
30TSbce4AOU |
Name |
Tert-butyl (2S)-4.alpha.-((p-fluorophenyl)methyl)pyroglutamate |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
293.142721668 u |
Formula |
C16H20FNO3 |
InChI |
InChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)13-9-11(14(19)18-13)8-10-4-6-12(17)7-5-10/h4-7,11,13H,8-9H2,1-3H3,(H,18,19)/t11-,13-/m0/s1 |
InChIKey |
DWKUQNDULUPMQE-AAEUAGOBSA-N |
Molecular Weight |
293.338 g/mol |
SMILES |
C1(N[C@@](C[C@@]1(CC=1C=CC(=CC1)F)[H])(C(OC(C)(C)C)=O)[H])=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.95157 |