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Bicarbonate Ion → Methyl 4-{4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]isoxazol-3-yl}-5-(2,4-dimethylphenylcarbamoyl)valerate

HRID 139399
Notes
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Reaction equation

HRID 139399 reaction equation
[C:49](=[O:50])([OH:51])[O-:52].[CH3:29][c:30]1[c:31]([NH2:37])[cH:32][cH:33][c:34]([CH3:36])[cH:35]1.[CH3:54][CH2:55][N:56]([CH2:57][CH3:58])[CH2:59][CH3:60].[CH:1]1([c:4]2[c:5]([CH:18]([CH2:19][C:20](=[O:21])[O-:22])[CH2:23][CH2:24][C:25](=[O:26])[O:27][CH3:28])[n:6][o:7][c:8]2[CH:9]2[CH2:10][CH:11]([CH2:13][C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:12]2)[CH2:2][CH2:3]1.[Na+:53].[O:61]=[CH:62][N:63]([CH3:64])[CH3:65].[OH2:48].[OH:38][n:39]1[c:40]2[c:41]([cH:42][cH:43][cH:44][cH:45]2)[n:46][n:47]1>>[CH:1]1([c:4]2[c:5]([CH:18]([CH2:19][C:20](=[O:22])[NH:37][c:31]3[c:30]([CH3:29])[cH:35][c:34]([CH3:36])[cH:33][cH:32]3)[CH2:23][CH2:24][C:25](=[O:26])[O:27][CH3:28])[n:6][o:7][c:8]2[CH:9]2[CH2:10][CH:11]([CH2:13][C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:12]2)[CH2:2][CH2:3]1
ParticipantsSources & evidenceReaction notes

Participants

9

Reactant 8

HCID 769Bicarbonate IonHCID 923Sodium IonHCID 962WaterHCID 6228DimethylformamideHCID 72502,4-DimethylanilineHCID 8471TriethylamineHCID 757711-Hydroxybenzotriazole
HCID 86675045
6-Methyl 3-[4-Cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]isoxazol-3-yl]adipate

Product 1

HCID 71114790Methyl 4-{4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]isoxazol-3-yl}-5-(2,4-dimethylphenylcarbamoyl)valerate

Sources & evidence

ORD record
ord-542de6fdc94d41bb9c6851930959055a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI
10.1039/C8SC04228D

Reaction notes

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On this pageParticipantsSources & evidenceReaction notes