| SpectraBase Spectrum ID |
80fHnMAfUUe |
| Name |
(4S,5S)-4-(4-Carbethoxyanilino)-4-[chloro(difluoro)methyl]-1,3-dioxane-5-carboxylic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
393.079071324 u |
| Formula |
C16H18ClF2NO6 |
| InChI |
InChI=1S/C16H18ClF2NO6/c1-3-25-13(21)10-4-6-11(7-5-10)20-15(16(17,18)19)12(14(22)23-2)8-24-9-26-15/h4-7,12,20H,3,8-9H2,1-2H3/t12-,15+/m1/s1 |
| InChIKey |
AJOLJBYTSJQDFX-DOMZBBRYSA-N |
| Molecular Weight |
393.771 g/mol |
| SMILES |
[C@@]1([C@@](C(=O)OC)(COCO1)[H])(C(F)(Cl)F)NC=1C=CC(C(=O)OCC)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.84303 |
![(4S,5S)-4-(4-carbethoxyanilino)-4-[chloro(difluoro)methyl]-1,3-dioxane-5-carboxylic acid methyl ester](/api/spectrum/80fHnMAfUUe/structure.png?h=300&w=458 "(4S,5S)-4-(4-carbethoxyanilino)-4-[chloro(difluoro)methyl]-1,3-dioxane-5-carboxylic acid methyl ester")
