Acetic Acid → HCID 75032457, compound

HRID 190931Notes

Reaction equation

HRID 190931 reaction equation
[Br:36][c:37]1[cH:38][cH:39][c:40](=[O:46])[n:41]([CH:43]([F:44])[F:45])[cH:42]1.[C:47](=[O:48])([O-:49])[O-:50].[C:55]([OH:56])(=[O:57])[CH3:58].[CH3:59][OH:60].[Cs+:51].[Cs+:52].[N:53]#[N:54].[O:61]1[CH2:62][CH2:63][O:64][CH2:65][CH2:66]1.[OH2:67].[OH:1][C:2]([CH2:3][C:4]1([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[CH2:5][CH2:6][N:7]([CH:11]([CH3:12])[c:13]2[cH:14][cH:15][c:16]([B:19]3[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]3)[cH:17][cH:18]2)[C:8](=[O:10])[O:9]1)([CH3:34])[CH3:35]>>[OH:1][C:2]([CH2:3][C:4]1([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[CH2:5][CH2:6][N:7]([CH:11]([CH3:12])[c:13]2[cH:14][cH:15][c:16](-[c:37]3[cH:38][cH:39][c:40](=[O:46])[n:41]([CH:43]([F:44])[F:45])[cH:42]3)[cH:17][cH:18]2)[C:8](=[O:10])[O:9]1)([CH3:34])[CH3:35]

Participants

10

Reactant 9

HCID 176Acetic AcidHCID 887MethanolHCID 947NitrogenHCID 962WaterHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 104967Cesium cation2×HCID 231159945-Bromo-1-(difluoromethyl)-1,2-dihydropyridin-2-oneHCID 670197526-(2-Hydroxy-2-methylpropyl)-6-phenyl-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one

Product 1

HCID 75032457HCID 75032457, compound

Sources & evidence

ORD record
ord-12694fa01e2f43f38884cbb9b51ecf81
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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