Bicarbonate Ion → HCID 25260760, compound

HRID 2339438Notes

Reaction equation

HRID 2339438 reaction equation
[C:62](=[O:63])([OH:64])[O-:65].[CH:1]12[CH2:2][N:3]([c:9]3[c:10]4[c:11]([n:12][c:13](-[c:15]5[cH:16][cH:17][c:18]([NH:21][C:22]([NH:23][CH:24]6[CH2:25][CH2:26][N:27]([C:30]([O:31][C:32]([CH3:33])([CH3:34])[CH3:35])=[O:36])[CH2:28][CH2:29]6)=[O:37])[cH:19][cH:20]5)[n:14]3)[n:38]([CH:41]3[CH2:42][CH2:43][N:44]([C:47](=[O:48])[O:49][CH2:50][CH3:51])[CH2:45][CH2:46]3)[n:39][cH:40]4)[CH2:4][CH:5]([CH2:6][CH2:7]1)[O:8]2.[Cl:52][CH2:53][Cl:54].[Na+:66].[OH:55][C:56]([C:57]([F:58])([F:59])[F:60])=[O:61]>>[CH:1]12[CH2:2][N:3]([c:9]3[c:10]4[c:11]([n:12][c:13](-[c:15]5[cH:16][cH:17][c:18]([NH:21][C:22]([NH:23][CH:24]6[CH2:25][CH2:26][NH:27][CH2:28][CH2:29]6)=[O:37])[cH:19][cH:20]5)[n:14]3)[n:38]([CH:41]3[CH2:42][CH2:43][N:44]([C:47](=[O:48])[O:49][CH2:50][CH3:51])[CH2:45][CH2:46]3)[n:39][cH:40]4)[CH2:4][CH:5]([CH2:6][CH2:7]1)[O:8]2

Participants

6

Reactant 5

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 25262467tert-butyl 4-(3-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1-(ethoxycarbonyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)ureido)piperidine-1-carboxylate

Product 1

HCID 25260760HCID 25260760, compound

Sources & evidence

ORD record
ord-2f22ce2b6d654cb6a6dfb1f070e00d59
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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