Potassium Cation → 2-{[4-(4-{1-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl}phenoxy)butyl]methylamino}ethanesulfonic acid

HRID 315622Notes

Reaction equation

HRID 315622 reaction equation
[C:44](=[O:45])([O-:46])[O-:47].[CH3:36][NH:37][CH2:38][CH2:39][S:40](=[O:41])(=[O:42])[OH:43].[CH3:50][OH:51].[F:1][c:2]1[cH:3][cH:4][c:5]([N:8]2[C:9](=[O:35])[CH:10]([CH2:24][CH2:25][CH:26]([OH:27])[c:28]3[cH:29][cH:30][c:31]([F:34])[cH:32][cH:33]3)[CH:11]2[c:12]2[cH:13][cH:14][c:15]([O:18][CH2:19][CH2:20][CH2:21][CH2:22][I:23])[cH:16][cH:17]2)[cH:6][cH:7]1.[K+:48].[K+:49].[OH2:52]>>[F:1][c:2]1[cH:3][cH:4][c:5]([N:8]2[C:9](=[O:35])[CH:10]([CH2:24][CH2:25][CH:26]([OH:27])[c:28]3[cH:29][cH:30][c:31]([F:34])[cH:32][cH:33]3)[CH:11]2[c:12]2[cH:13][cH:14][c:15]([O:18][CH2:19][CH2:20][CH2:21][CH2:22][N:37]([CH3:36])[CH2:38][CH2:39][S:40](=[O:41])(=[O:42])[OH:43])[cH:16][cH:17]2)[cH:6][cH:7]1

Participants

7

Reactant 6

HCID 813Potassium Cation2×HCID 887MethanolHCID 962WaterHCID 7882N-MethyltaurineHCID 19660Carbonate IonHCID 222520481-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-hydroxypropyl]-4-[4-(4-iodobutoxy)phenyl]azetidin-2-one

Product 1

HCID 235935122-{[4-(4-{1-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl}phenoxy)butyl]methylamino}ethanesulfonic acid

Sources & evidence

ORD record
ord-d7fd1eec2b2a4d429b7bf21d1a2f538d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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