Acetic Acid → HCID 68456259, compound

HRID 1118690Notes

Reaction equation

HRID 1118690 reaction equation
[C:87]([BH3-:88])#[N:89].[CH2:36]([O:37][C:38](=[O:39])[c:40]1[cH:41][c:42]([O:43][CH2:44][CH3:45])[c:46]([Cl:49])[c:47]([O:48][CH2:50][CH3:51])[cH:52]1)[CH3:53].[CH2:91]([N:92]([CH:93]([CH3:94])[CH3:95])[CH:96]([CH3:97])[CH3:98])[CH3:99].[CH3:100][CH2:101][OH:102].[CH3:103][C:104](=[O:105])[OH:106].[CH3:1][O:2][C:3]([c:4]1[cH:5][c:6]([C:7](=[O:8])[NH:9][CH:10]2[CH2:11][CH2:12][N:13]([CH2:16][c:17]3[cH:18][c:19]([O:27][CH2:28][CH3:29])[c:20]([F:26])[c:21]([O:23][CH2:24][CH3:25])[cH:22]3)[CH2:14][CH2:15]2)[cH:30][c:31]([O:33][CH3:34])[cH:32]1)=[O:35].[Cl:54][c:55]1[c:56]([O:57][CH2:58][CH3:59])[cH:60][c:61]([CH2:62][N:63]2[CH2:64][CH2:65][CH:66]([NH:67][C:68](=[O:69])[c:70]3[cH:71][c:72]([O:73][CH3:74])[cH:75][c:76]([CH2:77][OH:78])[cH:79]3)[CH2:80][CH2:81]2)[cH:82][c:83]1[O:84][CH2:85][CH3:86].[Na+:90]>>[CH3:1][O:2][C:3]([c:4]1[cH:5][c:6]([C:7](=[O:8])[NH:9][CH:10]2[CH2:11][CH2:12][N:13]([CH2:16][c:17]3[cH:18][c:19]([O:27][CH2:28][CH3:29])[c:20]([Cl:49])[c:21]([O:23][CH2:24][CH3:25])[cH:22]3)[CH2:14][CH2:15]2)[cH:30][c:31]([O:33][CH3:34])[cH:32]1)=[O:35]

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 702EthanolHCID 923Sodium ionHCID 81531DiisopropylethylamineHCID 498716Cyano-borohydrideHCID 596847734-Chloro-3,5-diethoxybenzoic acid ethyl esterHCID 68456379N-[1-(4-Chloro-3,5-diethoxy-benzyl)-piperidin-4-yl]-3-hydroxymethyl-5-methoxy-benzamideHCID 68458070N-[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-yl]-5-methoxy-isophthalamic acid methyl ester

Product 1

HCID 68456259HCID 68456259, compound

Sources & evidence

ORD record
ord-aed38220144d46148de964f0a649f938
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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