Acetic Acid → HCID 178485857, compound

HRID 2348500Notes

Reaction equation

HRID 2348500 reaction equation
[C:35](=[O:36])([O:37][C:38]([CH3:39])([CH3:40])[CH3:41])[N:42]1[CH2:43][CH2:44][C:45](=[O:48])[CH2:46][CH2:47]1.[C:56]([O:57][BH-:58]([O:59][C:60](=[O:61])[CH3:62])[O:63][C:64](=[O:65])[CH3:66])(=[O:67])[CH3:68].[C:76](=[O:77])([O-:78])[OH:79].[CH3:49][CH2:50][N:51]([CH2:52][CH3:53])[CH2:54][CH3:55].[CH3:70][CH2:71][O:72][C:73](=[O:74])[CH3:75].[CH3:81][C:82](=[O:83])[OH:84].[ClH:1].[F:2][C:3]([c:4]1[cH:5][c:6]([N:14]([C:15](=[O:16])[N:17]([CH3:18])[CH:19]2[CH:20]([c:25]3[cH:26][cH:27][c:28]([F:31])[cH:29][cH:30]3)[CH2:21][NH:22][CH2:23][CH2:24]2)[CH3:32])[cH:7][c:8]([C:10]([F:11])([F:12])[F:13])[cH:9]1)([F:33])[F:34].[Na+:69].[Na+:80]>>[F:2][C:3]([c:4]1[cH:5][c:6]([N:14]([C:15](=[O:16])[N:17]([CH3:18])[CH:19]2[CH:20]([c:25]3[cH:26][cH:27][c:28]([F:31])[cH:29][cH:30]3)[CH2:21][N:22]([CH:45]3[CH2:44][CH2:43][N:42]([C:35](=[O:36])[O:37][C:38]([CH3:39])([CH3:40])[CH3:41])[CH2:47][CH2:46]3)[CH2:23][CH2:24]2)[CH3:32])[cH:7][c:8]([C:10]([F:11])([F:12])[F:13])[cH:9]1)([F:33])[F:34]

Participants

10

Reactant 9

HCID 176Acetic AcidHCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 735900tert-Butyl 4-oxopiperidine-1-carboxylateHCID 2724942TriacetoxyborohydrideHCID 1234012351-[3,5-Bis(trifluoromethyl)phenyl]-3-[3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea

Product 1

HCID 178485857HCID 178485857, compound

Sources & evidence

ORD record
ord-4853b79fabc8416ea05b8a090e8b0f61
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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