Hexane → 2-[(Cyclopropyl-methyl-amino)-methyl]-4-(3-fluoro-4-methoxycarbonylmethyl-phenylethynyl)-benzoic acid isopropyl ester

HRID 97017Notes

Reaction equation

HRID 97017 reaction equation
[CH2:34]([N:35]([CH2:36][CH3:37])[CH2:38][CH3:39])[CH3:40].[CH3:21][O:22][C:23]([CH2:24][c:25]1[c:26]([F:32])[cH:27][c:28]([I:31])[cH:29][cH:30]1)=[O:33].[CH3:41][CH2:42][O:43][C:44](=[O:45])[CH3:46].[CH3:47][CH2:48][CH2:49][CH2:50][CH2:51][CH3:52].[CH:1]([CH3:2])([CH3:3])[O:4][C:5]([c:6]1[c:7]([CH2:14][N:15]([CH3:16])[CH:17]2[CH2:18][CH2:19]2)[cH:8][c:9]([C:12]#[CH:13])[cH:10][cH:11]1)=[O:20].[Cu:53][I:54].[Pd:55]([Cl:56])[Cl:57].[c:58]1([P:59]([c:60]2[cH:61][cH:62][cH:63][cH:64][cH:65]2)[c:66]2[cH:67][cH:68][cH:69][cH:70][cH:71]2)[cH:72][cH:73][cH:74][cH:75][cH:76]1.[c:77]1([P:78]([c:79]2[cH:80][cH:81][cH:82][cH:83][cH:84]2)[c:85]2[cH:86][cH:87][cH:88][cH:89][cH:90]2)[cH:91][cH:92][cH:93][cH:94][cH:95]1>>[CH:1]([CH3:2])([CH3:3])[O:4][C:5]([c:6]1[c:7]([CH2:14][N:15]([CH3:16])[CH:17]2[CH2:18][CH2:19]2)[cH:8][c:9]([C:12]#[C:13][c:28]2[cH:27][c:26]([F:32])[c:25]([CH2:24][C:23]([O:22][CH3:21])=[O:33])[cH:30][cH:29]2)[cH:10][cH:11]1)=[O:20]

Participants

9

Reactant 8

HCID 8058HexaneHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 11776Triphenylphosphine2×HCID 24290Palladium ChlorideHCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)HCID 187102252-Fluoro-4-iodo phenyl acetic acid methyl esterHCID 57424255HCID 57424255, compound

Product 1

HCID 690779862-[(Cyclopropyl-methyl-amino)-methyl]-4-(3-fluoro-4-methoxycarbonylmethyl-phenylethynyl)-benzoic acid isopropyl ester

Sources & evidence

ORD record
ord-fa1d864f981e45bbb08da13001adf011
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

Loading…