methyl 4-[(2S,3S)-3-cyano-3-(2,2-dimethylpropanoyl)-4,7-dihydro-2H-oxepin-2-yl]benzoate

Systemtic Name: methyl 4-[(2S,3S)-3-cyano-3-(2,2-dimethylpropanoyl)-4,7-dihydro-2H-oxepin-2-yl]benzoate Openeye Name: methyl 4-[(2S,3S)-3-cyano-3-(2,2-dimethylpropanoyl)-4,7-dihydro-2H-oxepin-2-yl]benzoate CAS Name: 4-[(2S,3S)-3-cyano-3-(2,2-dimethyl-1-oxopropyl)-4,7-dihydro-2H-oxepin-2-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[(2S,3S)-3-cyano-3-(2,2-dimethylpropanoyl)-4,7-dihydro-2H-oxepin-2-yl]benzoate Traditional Name: 4-[(2S,3S)-3-cyano-3-pivaloyl-4,7-dihydro-2H-oxepin-2-yl]benzoic acid methyl ester Formula: C20H23NO4 MolecularWeight: 341.40092

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)C1(CC=CCOC1C2=CC=C(C=C2)C(=O)OC)C#N

Isomeric SMILES

CC(C)(C)C(=O)[C@@]1(CC=CCO[C@H]1C2=CC=C(C=C2)C(=O)OC)C#N

InChI

InChI=1S/C20H23NO4/c1-19(2,3)18(23)20(13-21)11-5-6-12-25-16(20)14-7-9-15(10-8-14)17(22)24-4/h5-10,16H,11-12H2,1-4H3/t16-,20-/m0/s1