[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-methyl-3-pyrrol-1-yl-benzoate

Systemtic Name: [(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-methyl-3-pyrrol-1-yl-benzoate Openeye Name: [(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 4-methyl-3-pyrrol-1-yl-benzoate CAS Name: 4-methyl-3-(1-pyrrolyl)benzoic acid [(2S)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-methyl-3-pyrrol-1-ylbenzoate Traditional Name: 4-methyl-3-pyrrol-1-yl-benzoic acid [(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H26N2O3 MolecularWeight: 354.44274

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC(C)C(=O)N2CCCCCC2)N3C=CC=C3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O[C@@H](C)C(=O)N2CCCCCC2)N3C=CC=C3

InChI

InChI=1S/C21H26N2O3/c1-16-9-10-18(15-19(16)22-11-7-8-12-22)21(25)26-17(2)20(24)23-13-5-3-4-6-14-23/h7-12,15,17H,3-6,13-14H2,1-2H3/t17-/m0/s1