| SpectraBase Compound ID | 2e6N9sFSngN |
|---|---|
| InChI | InChI=1S/C21H29F3N2O5/c1-13(2)10-16(20(29)31-12-15-8-6-5-7-9-15)26-17(21(22,23)24)11-18(27)25-14(3)19(28)30-4/h5-9,13-14,16-17,26H,10-12H2,1-4H3,(H,25,27)/t14?,16-,17-/m0/s1 |
| InChIKey | RYLVYAGZRHSAMT-HGVHAKBWSA-N |
| Mol Weight | 446.47 g/mol |
| Molecular Formula | C21H29F3N2O5 |
| Exact Mass | 446.202857 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JeJ5yXLE1iH |
|---|---|
| Name | Methyl 8-(benzyloxycarbonyl)-8-isopropyl-6-(trifluoromethyl)-4-oxo-3.7-diazaoctan-2-carboxylate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 446.202856526 u |
| Formula | C21H29F3N2O5 |
| InChI | InChI=1S/C21H29F3N2O5/c1-13(2)10-16(20(29)31-12-15-8-6-5-7-9-15)26-17(21(22,23)24)11-18(27)25-14(3)19(28)30-4/h5-9,13-14,16-17,26H,10-12H2,1-4H3,(H,25,27)/t14?,16-,17-/m0/s1 |
| InChIKey | RYLVYAGZRHSAMT-HGVHAKBWSA-N |
| Molecular Weight | 446.467 g/mol |
| SMILES | C([C@](CC(NC(C(=O)OC)C)=O)(N[C@](C(OCC1=CC=CC=C1)=O)(CC(C)C)[H])[H])(F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.864732 |