| SpectraBase Compound ID | CGl91rUKeCN |
|---|---|
| InChI | InChI=1S/C25H28ClN3O3/c1-17(18-7-3-2-4-8-18)27-23(30)21-9-5-15-28(21)25(32)22-10-6-16-29(22)24(31)19-11-13-20(26)14-12-19/h2-4,7-8,11-14,17,21-22H,5-6,9-10,15-16H2,1H3,(H,27,30)/t17-,21+,22+/m1/s1 |
| InChIKey | UFDSVSCPFBSOPQ-WTNAPCKOSA-N |
| Mol Weight | 453.97 g/mol |
| Molecular Formula | C25H28ClN3O3 |
| Exact Mass | 453.181919 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EHxTLkvtSim |
|---|---|
| Name | (S)-1-((4-Chlorobenzoyl)-L-prolyl)-N-((R)-1-phenylethyl)pyrrolidine-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/c1-17(18-7-3-2-4-8-18)27-23(30)21-9-5-15-28(21)25(32)22-10-6-16-29(22)24(31)19-11-13-20(26)14-12-19/h2-4,7-8,11-14,17,21-22H,5-6,9-10,15-16H2,1H3,(H,27,30)/t17-,21+,22+/m1/s1 |
| InChIKey | UFDSVSCPFBSOPQ-WTNAPCKOSA-N |
| Molecular Weight | 453.970 g/mol |
| SMILES | [C@]1(N(CCC1)C([C@]1(N(CCC1)C(C1=CC=C(C=C1)Cl)=O)[H])=O)(C(=O)N[C@](C)(C1=CC=CC=C1)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.914194 |