Bicarbonate Ion → 2-(2,6-Difluoro-3-((4-(2-isopropylthiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl)phenyl)acetaldehyde

HRID 1557441Notes

Reaction equation

HRID 1557441 reaction equation
[C:48](=[O:49])([OH:50])[O-:51].[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[Cl:53][CH2:54][Cl:55].[F:1][C:2]([F:3])([F:4])[C:5]([OH:6])=[O:7].[F:8][c:9]1[c:10]([CH2:11][N:12]2[CH2:13][CH2:14][C:15]3([CH2:16][N:17]([C:21](=[O:22])[c:23]4[n:24][c:25]([CH:28]([CH3:29])[CH3:30])[s:26][cH:27]4)[CH2:18][CH2:19][O:20]3)[CH2:31][CH2:32]2)[cH:33][cH:34][c:35]([F:40])[c:36]1[CH2:37][CH2:38][OH:39].[Na+:46].[Na+:47].[Na+:52].[S:41]([O-:42])([O-:43])(=[O:44])=[S:45]>>[F:8][c:9]1[c:10]([CH2:11][N:12]2[CH2:13][CH2:14][C:15]3([CH2:16][N:17]([C:21](=[O:22])[c:23]4[n:24][c:25]([CH:28]([CH3:29])[CH3:30])[s:26][cH:27]4)[CH2:18][CH2:19][O:20]3)[CH2:31][CH2:32]2)[cH:33][cH:34][c:35]([F:40])[c:36]1[CH2:37][CH:38]=[O:39]

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 1084Thiosulfate ionHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 8857Ethyl AcetateHCID 57988951(9-(2,4-Difluoro-3-(2-hydroxyethyl)benzyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)(2-isopropylthiazol-4-yl)methanone

Product 1

HCID 579893052-(2,6-Difluoro-3-((4-(2-isopropylthiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl)phenyl)acetaldehyde

Sources & evidence

ORD record
ord-3da0ebc4cd25484fae1116ef0f66886c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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