Bicarbonate Ion → 2-(3-((4-(2-Butylthiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl)-2-fluorophenyl)acetaldehyde

HRID 1539518Notes

Reaction equation

HRID 1539518 reaction equation
[C:48](=[O:49])([OH:50])[O-:51].[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[s:6][cH:7][c:8]([C:10](=[O:11])[N:12]2[CH2:13][CH2:14][O:15][C:16]3([CH2:17]2)[CH2:18][CH2:19][N:20]([CH2:23][c:24]2[c:25]([F:33])[c:26]([CH2:30][CH2:31][OH:32])[cH:27][cH:28][cH:29]2)[CH2:21][CH2:22]3)[n:9]1.[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[Cl:53][CH2:54][Cl:55].[Na+:46].[Na+:47].[Na+:52].[OH:34][C:35]([C:36]([F:37])([F:38])[F:39])=[O:40].[S:41]([O-:42])([O-:43])(=[O:44])=[S:45]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[s:6][cH:7][c:8]([C:10](=[O:11])[N:12]2[CH2:13][CH2:14][O:15][C:16]3([CH2:17]2)[CH2:18][CH2:19][N:20]([CH2:23][c:24]2[c:25]([F:33])[c:26]([CH2:30][CH:31]=[O:32])[cH:27][cH:28][cH:29]2)[CH2:21][CH2:22]3)[n:9]1

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 1084Thiosulfate ionHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 8857Ethyl AcetateHCID 57989168(2-Butylthiazol-4-yl)(9-(2-fluoro-3-(2-hydroxyethyl)benzyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone

Product 1

HCID 579891572-(3-((4-(2-Butylthiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl)-2-fluorophenyl)acetaldehyde

Sources & evidence

ORD record
ord-d27f5a0c6317499986c95db47979fc43
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

Loading…