| SpectraBase Spectrum ID |
5Ba6PogxUlf |
| Name |
3,4-Pyrrolidinedicarboxylic acid, 5-benzoyl-2-cyano-2-phenyl-, dimethyl ester, (2.alpha.,3.alpha.,4.beta.,5.beta.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
392.137221747 u |
| Formula |
C22H20N2O5 |
| InChI |
InChI=1S/C22H20N2O5/c1-28-20(26)16-17(21(27)29-2)22(13-23,15-11-7-4-8-12-15)24-18(16)19(25)14-9-5-3-6-10-14/h3-12,16-18,24H,1-2H3/t16-,17+,18+,22-/m1/s1 |
| InChIKey |
SGFATXMWCLRDKF-BZDHPDOMSA-N |
| Molecular Weight |
392.411 g/mol |
| SMILES |
[C@]1([C@@](N[C@@]([C@@]1(C(=O)OC)[H])(C(=O)C1=CC=CC=C1)[H])(C#N)C1=CC=CC=C1)(C(=O)OC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.943779 |
