Water → tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]-2-nitrophenyl]carbamate

HRID 1208680Notes

Reaction equation

HRID 1208680 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][c:8]1[c:9]([N+:26](=[O:27])[O-:28])[cH:10][c:11]([I:25])[c:12]([N:14]([CH2:15][CH2:16][O:17][CH:18]2[O:19][CH2:20][CH2:21][CH2:22][CH2:23]2)[CH3:24])[cH:13]1)=[O:29].[C:30]([O:31][C:32](=[O:33])[NH:34][c:35]1[cH:36][c:37]([N:38]([CH2:39][CH2:40][OH:41])[CH3:42])[c:43]([I:44])[cH:45][c:46]1[N+:47]([O-:48])=[O:49])([CH3:50])([CH3:51])[CH3:52].[CH2:53]1[CH2:54][CH:55]=[CH:56][O:57][CH2:58]1.[CH3:59][c:60]1[cH:61][cH:62][c:63]([S:64]([OH:65])(=[O:66])=[O:67])[cH:68][cH:69]1.[Cl:80][CH2:81][Cl:82].[F:71][c:72]1[cH:73][cH:74][c:75]([C:78]#[CH:79])[cH:76][cH:77]1.[OH2:70]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][c:8]1[c:9]([N+:26](=[O:27])[O-:28])[cH:10][c:11]([C:79]#[C:78][c:75]2[cH:74][cH:73][c:72]([F:71])[cH:77][cH:76]2)[c:12]([N:14]([CH2:15][CH2:16][O:17][CH:18]2[O:19][CH2:20][CH2:21][CH2:22][CH2:23]2)[CH3:24])[cH:13]1)=[O:29]

Participants

8

Reactant 7

HCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 6344DichloromethaneHCID 80803,4-dihydro-2H-pyranHCID 5226271-Ethynyl-4-fluorobenzeneHCID 70003370tert-butyl N-[4-iodo-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]-2-nitrophenyl]carbamateHCID 70003385tert-butyl N-[5-[2-hydroxyethyl(methyl)amino]-4-iodo-2-nitrophenyl]carbamate

Product 1

HCID 70004346tert-butyl N-[4-[2-(4-fluorophenyl)ethynyl]-5-[methyl-[2-(oxan-2-yloxy)ethyl]amino]-2-nitrophenyl]carbamate

Sources & evidence

ORD record
ord-521f36ccb86949308b677f733d73f09f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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