Vitas-M small molecule compound

methyl (1R,2S,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(2,3-dichlorophenyl)-1,2,3,8a-tetrahydroindolizine-1-carboxylate

Catalog ID
STK540825
SMILES COC(=O)[C@@]1(C#N)[C@@H]2C=CC(=CN2[C@H]([C@@H]1c1cccc(c1Cl)Cl)C(=O)N)C(=O)C

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C20H17Cl2N3O4 MW 434.28 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H17Cl2N3O4/c1-10(26)11-6-7-14-20(9-23,19(28)29-2)15(17(18(24)27)25(14)8-11)12-4-3-5-13(21)16(12)22/h3-8,14-15,17H,1-2H3,(H2,24,27)/t14-,15-,17+,20-/m0/s1
InChIKey
YVKGSHONDCACAF-COCVIAQXSA-N
Synonyms
413576-51-9
(1R2S3R8aS)methyl6acetyl3carbamoyl1cyano2(23dichlorophenyl)1238atetrahydroindolizine1carboxylate
413576519
CC(=O)C1=CN2C(C=C1)C(C(C2C(=O)N)C3=C(C(=CC=C3)Cl)Cl)(C#N)C(=O)OC
COC(=O)(C@@)1(C#N)(C@@H)2C=CC(=CN2(C@H)((C@@H)1c1cccc(c1Cl)Cl)C(=O)N)C(=O)C
InChI=1SC20H17Cl2N3O4c110(26)11671420(92319(28)292)15(17(18(24)27)25(14)811)1243513(21)16(12)22h38141517H12H3(H22427)t141517+20m0s1
methyl(1R2S3R8aS)6acetyl3carbamoyl1cyano2(23dichlorophenyl)1238atetrahydroindolizine1carboxylate
methyl(1R2S3R8aS)6acetyl3carbamoyl1cyano2(23dichlorophenyl)38adihydro2Hindolizine1carboxylate
MFCD18241854
ZINC000009216171
ZINC09216171
ZINC9216171

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.