| SpectraBase Compound ID | DIfygbYh4pE |
|---|---|
| InChI | InChI=1S/C24H25F2N3O3/c25-18-11-10-17(19(26)14-18)15-27-22(30)20-8-4-12-28(20)24(32)21-9-5-13-29(21)23(31)16-6-2-1-3-7-16/h1-3,6-7,10-11,14,20-21H,4-5,8-9,12-13,15H2,(H,27,30)/t20-,21-/m0/s1 |
| InChIKey | XKZSUDQRCWQKLC-SFTDATJTSA-N |
| Mol Weight | 441.48 g/mol |
| Molecular Formula | C24H25F2N3O3 |
| Exact Mass | 441.186398 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Gghi6tLrMOI |
|---|---|
| Name | (S)-1-(Benzoyl-L-prolyl)-N-(2,4-difluorobenzyl)pyrrolidine-2-carboxamide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C24H25F2N3O3 |
| InChI | InChI=1S/C24H25F2N3O3/c25-18-11-10-17(19(26)14-18)15-27-22(30)20-8-4-12-28(20)24(32)21-9-5-13-29(21)23(31)16-6-2-1-3-7-16/h1-3,6-7,10-11,14,20-21H,4-5,8-9,12-13,15H2,(H,27,30)/t20-,21-/m0/s1 |
| InChIKey | XKZSUDQRCWQKLC-SFTDATJTSA-N |
| Molecular Weight | 441.479 g/mol |
| SMILES | [C@]1(N(CCC1)C([C@]1(N(CCC1)C(C1=CC=CC=C1)=O)[H])=O)(C(=O)NCC1=C(C=C(C=C1)F)F)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.903547 |