Ethyl Acetate → Chloride

HRID 170517Notes

Reaction equation

HRID 170517 reaction equation
[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH3:41].[Cl:27][CH2:28][C:29](=[O:30])[c:31]1[s:32][cH:33][cH:34][cH:35]1.[N:1]12[CH2:2][CH:3]([C:9](=[O:10])[O:11][CH:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[c:19]3[cH:20][c:21]([F:26])[c:22]([F:25])[cH:23][cH:24]3)[CH:4]([CH2:5][CH2:6]1)[CH2:7][CH2:8]2>>[Cl-:27].[N+:1]12([CH2:28][C:29](=[O:30])[c:31]3[s:32][cH:33][cH:34][cH:35]3)[CH2:2][CH:3]([C:9](=[O:10])[O:11][CH:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[c:19]3[cH:20][c:21]([F:26])[c:22]([F:25])[cH:23][cH:24]3)[CH:4]([CH2:5][CH2:6]1)[CH2:7][CH2:8]2

Participants

5

Reactant 3

HCID 8857Ethyl AcetateHCID 27579252-(Chloroacetyl)thiopheneHCID 70925855(3,4-Difluorophenyl)(phenyl)methyl quinuclidine-3-carboxylate

Product 2

HCID 312ChlorideHCID 86672947[(3,4-Difluorophenyl)-phenylmethyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate

Sources & evidence

ORD record
ord-5aa348e658f442388f404be805910bb4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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