Acetic Acid → HCID 54757414, compound

HRID 1130550Notes

Reaction equation

HRID 1130550 reaction equation
[C:11]([O:12][C:13]([O:14][C:15]([O:16][C:17]([CH3:18])([CH3:19])[CH3:20])=[O:21])=[O:22])([CH3:23])([CH3:24])[CH3:25].[C:77]([O:78][BH3-:79])(=[O:80])[CH3:81].[CH2:1]([O:2][CH:3]([O:4][CH2:5][CH3:6])[CH2:7][CH2:8][NH2:9])[CH3:10].[CH2:37]([O:38][CH:40]([O:39][CH2:51][CH3:52])[CH2:41][CH2:42][NH:43][C:44]([O:45][C:46]([CH3:47])([CH3:48])[CH3:49])=[O:50])[CH3:53].[CH2:83]1[O:84][CH2:85][CH2:86][CH2:87]1.[CH3:88][C:89](=[O:90])[OH:91].[CH3:92][c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1.[NH2:54][CH:55]([CH:56]([CH3:57])[CH3:58])[c:59]1[n:60]([CH2:70][c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)[c:61](=[O:69])[c:62]2[c:63]([n:64]1)[s:65][n:66][c:67]2[CH3:68].[Na+:82].[OH2:99].[c:26]1([CH3:27])[cH:28][cH:29][c:30]([S:31]([OH:32])(=[O:33])=[O:34])[cH:35][cH:36]1>>[CH2:40]([CH2:41][CH2:42][NH:43][C:44]([O:45][C:46]([CH3:47])([CH3:48])[CH3:49])=[O:50])[NH:54][CH:55]([CH:56]([CH3:57])[CH3:58])[c:59]1[n:60]([CH2:70][c:71]2[cH:72][cH:73][cH:74][cH:75][cH:76]2)[c:61](=[O:69])[c:62]2[c:63]([n:64]1)[s:65][n:66][c:67]2[CH3:68]

Participants

12

Reactant 11

HCID 176Acetic AcidHCID 923Sodium ionHCID 962WaterHCID 1140TolueneHCID 6101p-Toluenesulfonic acidHCID 8028TetrahydrofuranHCID 90495Di-tert-butyl dicarbonateHCID 5210291-Amino-3,3-diethoxypropaneHCID 12268230AcetoxyborohydrideHCID 54757413HCID 54757413, compoundHCID 71346567tert-Butyl (3,3-diethoxypropyl)carbamate

Product 1

HCID 54757414HCID 54757414, compound

Sources & evidence

ORD record
ord-69fe5e568e8e4ecf8da437dee274ff93
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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