Acetic Acid → (9-(4-Chloro-3-(2-hydroxyethyl)benzyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)(2-isopropylthiazol-4-yl)methanone

HRID 91244

Reaction equation

HRID 91244 reaction equation
[C:41]([O:42][BH-:43]([O:44][C:45](=[O:46])[CH3:47])[O:48][C:49](=[O:50])[CH3:51])(=[O:52])[CH3:53].[C:55](=[O:56])([OH:57])[O-:58].[CH3:60][N:61]1[CH2:62][CH2:63][CH2:64][C:65]1=[O:66].[CH3:67][C:68](=[O:69])[OH:70].[CH:8]([CH3:9])([CH3:10])[c:11]1[s:12][cH:13][c:14]([C:16](=[O:17])[N:18]2[CH2:19][CH2:20][O:21][C:22]3([CH2:23]2)[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]3)[n:15]1.[Cl:29][c:30]1[c:31]([CH2:38][CH2:39][OH:40])[cH:32][c:33]([CH:34]=[O:35])[cH:36][cH:37]1.[F:1][C:2]([F:3])([F:4])[C:5]([OH:6])=[O:7].[Na+:54].[Na+:59]>>[CH:8]([CH3:9])([CH3:10])[c:11]1[s:12][cH:13][c:14]([C:16](=[O:17])[N:18]2[CH2:19][CH2:20][O:21][C:22]3([CH2:23]2)[CH2:24][CH2:25][N:26]([CH2:34][c:33]2[cH:32][c:31]([CH2:38][CH2:39][OH:40])[c:30]([Cl:29])[cH:37][cH:36]2)[CH2:27][CH2:28]3)[n:15]1

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6422Trifluoroacetic acidHCID 13387N-methyl-2-pyrrolidoneHCID 2724942TriacetoxyborohydrideHCID 579890474-Chloro-3-(2-hydroxyethyl)benzaldehydeHCID 57989152(2-Isopropylthiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone

Product 1

HCID 57989207(9-(4-Chloro-3-(2-hydroxyethyl)benzyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)(2-isopropylthiazol-4-yl)methanone

Sources & evidence

ORD record
ord-d0813de45c064308a6966db7001d2107
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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