Sodium ion → (RS)-(4-cyano-phenylamino)-[5-ethoxy-2-fluoro-3-(piperidin-4-yloxy)-phenyl]-acetic acid ethyl ester

HRID 1562184Notes

Reaction equation

HRID 1562184 reaction equation
[C:1]([O:2][C:3](=[O:4])[N:8]1[CH2:9][CH2:10][CH:11]([O:14][c:15]2[c:16]([F:39])[c:17]([CH:24]([C:25](=[O:26])[O:27][CH2:28][CH3:29])[NH:30][c:31]3[cH:32][cH:33][c:34]([C:37]#[N:38])[cH:35][cH:36]3)[cH:18][c:19]([O:21][CH2:22][CH3:23])[cH:20]2)[CH2:12][CH2:13]1)([CH3:5])([CH3:6])[CH3:7].[C:47](=[O:48])([O-:49])[O-:50].[Cl:53][CH2:54][Cl:55].[Na+:51].[Na+:52].[OH:40][C:41]([C:42]([F:43])([F:44])[F:45])=[O:46]>>[NH:8]1[CH2:9][CH2:10][CH:11]([O:14][c:15]2[c:16]([F:39])[c:17]([CH:24]([C:25](=[O:26])[O:27][CH2:28][CH3:29])[NH:30][c:31]3[cH:32][cH:33][c:34]([C:37]#[N:38])[cH:35][cH:36]3)[cH:18][c:19]([O:21][CH2:22][CH3:23])[cH:20]2)[CH2:12][CH2:13]1

Participants

6

Reactant 5

HCID 923Sodium ion2×HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 19660Carbonate IonHCID 69923731(RS)-4-{3-[(4-cyano-phenylamino)-ethoxycarbonyl-methyl]-5-ethoxy-2-fluoro-phenoxy}-piperidine-1-carboxylic acid tert-butyl ester

Product 1

HCID 69923727(RS)-(4-cyano-phenylamino)-[5-ethoxy-2-fluoro-3-(piperidin-4-yloxy)-phenyl]-acetic acid ethyl ester

Sources & evidence

ORD record
ord-cf1945f169dd4d81a31af5db8d975de3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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