| SpectraBase Compound ID | GhuMa8R7cDt |
|---|---|
| InChI | InChI=1S/C25H28ClN3O4/c1-33-20-6-2-5-17(15-20)16-27-23(30)21-7-3-13-28(21)25(32)22-8-4-14-29(22)24(31)18-9-11-19(26)12-10-18/h2,5-6,9-12,15,21-22H,3-4,7-8,13-14,16H2,1H3,(H,27,30)/t21-,22-/m0/s1 |
| InChIKey | MCOVITZLNJEWNS-VXKWHMMOSA-N |
| Mol Weight | 469.97 g/mol |
| Molecular Formula | C25H28ClN3O4 |
| Exact Mass | 469.176834 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FOVuSfRDh9S |
|---|---|
| Name | (S)-1-((4-Chlorobenzoyl)-L-prolyl)-N-(3-methoxybenzyl)pyrrolidine-2-carboxamide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 469.176834090 u |
| Formula | C25H28ClN3O4 |
| InChI | InChI=1S/C25H28ClN3O4/c1-33-20-6-2-5-17(15-20)16-27-23(30)21-7-3-13-28(21)25(32)22-8-4-14-29(22)24(31)18-9-11-19(26)12-10-18/h2,5-6,9-12,15,21-22H,3-4,7-8,13-14,16H2,1H3,(H,27,30)/t21-,22-/m0/s1 |
| InChIKey | MCOVITZLNJEWNS-VXKWHMMOSA-N |
| Molecular Weight | 469.969 g/mol |
| SMILES | [C@]1(N(CCC1)C([C@]1(N(CCC1)C(C1=CC=C(C=C1)Cl)=O)[H])=O)(C(=O)NCC1=CC(=CC=C1)OC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.872369 |