| SpectraBase Compound ID | C6AiAGgvt81 |
|---|---|
| InChI | InChI=1S/C25H27F2N3O4/c1-34-19-6-2-5-16(13-19)24(32)30-12-4-8-22(30)25(33)29-11-3-7-21(29)23(31)28-15-17-9-10-18(26)14-20(17)27/h2,5-6,9-10,13-14,21-22H,3-4,7-8,11-12,15H2,1H3,(H,28,31)/t21-,22-/m0/s1 |
| InChIKey | WPBLOHMAGSMBAV-VXKWHMMOSA-N |
| Mol Weight | 471.5 g/mol |
| Molecular Formula | C25H27F2N3O4 |
| Exact Mass | 471.196963 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Kmx00SpDtfn |
|---|---|
| Name | (S)-N-(2,4-Difluorobenzyl)-1-((3-methoxybenzoyl)-L-prolyl)pyrrolidine-2-carboxamide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 471.196962683 u |
| Formula | C25H27F2N3O4 |
| InChI | InChI=1S/C25H27F2N3O4/c1-34-19-6-2-5-16(13-19)24(32)30-12-4-8-22(30)25(33)29-11-3-7-21(29)23(31)28-15-17-9-10-18(26)14-20(17)27/h2,5-6,9-10,13-14,21-22H,3-4,7-8,11-12,15H2,1H3,(H,28,31)/t21-,22-/m0/s1 |
| InChIKey | WPBLOHMAGSMBAV-VXKWHMMOSA-N |
| Molecular Weight | 471.505 g/mol |
| SMILES | [C@]1(N(CCC1)C([C@]1(N(CCC1)C(C1=CC(=CC=C1)OC)=O)[H])=O)(C(=O)NCC1=C(C=C(C=C1)F)F)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.879113 |