| SpectraBase Spectrum ID |
EA4mbNmKZuH |
| Name |
(S)-N-Benzyl-1-((3-chlorobenzoyl)-L-prolyl)-N-methylpyrrolidine-2-carboxamide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
453.181919471 u |
| Formula |
C25H28ClN3O3 |
| InChI |
InChI=1S/C25H28ClN3O3/c1-27(17-18-8-3-2-4-9-18)24(31)21-12-6-15-29(21)25(32)22-13-7-14-28(22)23(30)19-10-5-11-20(26)16-19/h2-5,8-11,16,21-22H,6-7,12-15,17H2,1H3/t21-,22-/m0/s1 |
| InChIKey |
BAKNYTXQGBDDFH-VXKWHMMOSA-N |
| Molecular Weight |
453.970 g/mol |
| SMILES |
[C@]1(N(CCC1)C([C@]1(N(CCC1)C(C1=CC(=CC=C1)Cl)=O)[H])=O)(C(=O)N(C)CC1=CC=CC=C1)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.88474 |
