ethyl 4-[(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(1R)-2-[1-(2-furylmethyl)-2,5-dimethyl-pyrrol-3-yl]-1-methyl-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(2R)-1-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-1-oxopropan-2-yl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(1R)-2-[1-(2-furfuryl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-1-methyl-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H30N3O4+ MolecularWeight: 388.4806

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C(C)C(=O)C2=C(N(C(=C2)C)CC3=CC=CO3)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H](C)C(=O)C2=C(N(C(=C2)C)CC3=CC=CO3)C

InChI

InChI=1S/C21H29N3O4/c1-5-27-21(26)23-10-8-22(9-11-23)17(4)20(25)19-13-15(2)24(16(19)3)14-18-7-6-12-28-18/h6-7,12-13,17H,5,8-11,14H2,1-4H3/p+1/t17-/m1/s1