| SpectraBase Spectrum ID |
Ky8m5QKybEK |
| Name |
(3S,4S,5S)-2-Amino-4,5-bis(4-chlorophenyl)-3-cyano-cyclopentene-1,3-dicarboxylic acid dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
444.064362464 u |
| Formula |
C22H18Cl2N2O4 |
| InChI |
InChI=1S/C22H18Cl2N2O4/c1-29-20(27)17-16(12-3-7-14(23)8-4-12)18(13-5-9-15(24)10-6-13)22(11-25,19(17)26)21(28)30-2/h3-10,16,18H,26H2,1-2H3/t16-,18+,22-/m0/s1 |
| InChIKey |
CSYVIHULWSCYHL-CECAUBDESA-N |
| Molecular Weight |
445.302 g/mol |
| SMILES |
[C@@]1(C(=C(C(=O)OC)[C@@]([C@]1(C=1C=CC(=CC1)Cl)[H])(C=1C=CC(=CC1)Cl)[H])N)(C(=O)OC)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.804697 |
