Potassium Cation → Rac-Efavirenz

HRID 1573092Notes

Reaction equation

HRID 1573092 reaction equation
[CH3:23][CH2:24][N:25]([CH2:26][CH3:27])[CH2:28][CH3:29].[CH3:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[CH:51]([N:52]([CH3:53])[CH3:54])=[O:55].[Cl:1][c:2]1[cH:3][c:4]([C:12]([C:13]([F:14])([F:15])[F:16])([C:17]#[C:18][CH:19]2[CH2:20][CH2:21]2)[OH:22])[c:5]([NH:8][C:9]([CH3:10])=[O:11])[cH:6][cH:7]1.[Cl:30][C:31]([O:32][CH:33]([Cl:34])[CH3:35])=[O:36].[K+:37].[K+:38].[O-:39][C:40]([O-:41])=[O:42].[OH2:43]>>[Cl:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[NH:8][C:9](=[O:11])[O:22][C:12]2([C:13]([F:14])([F:15])[F:16])[C:17]#[C:18][CH:19]1[CH2:20][CH2:21]1

Participants

9

Reactant 8

HCID 813Potassium Cation2×HCID 962WaterHCID 1140TolueneHCID 6228DimethylformamideHCID 8471TriethylamineHCID 19660Carbonate IonHCID 5213051-Chloroethyl chloroformateHCID 21028954N-(4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl)acetamide

Product 1

HCID 3203Rac-Efavirenz

Sources & evidence

ORD record
ord-4cb1cb0264b44255b2e4a9db3e19ebfa
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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