ethynyl (3S)-4-[(2-nitrophenyl)amino]-4-oxidanylidene-3-pyrrolidin-1-ium-1-yl-butanoate

Systemtic Name: ethynyl (3S)-4-[(2-nitrophenyl)amino]-4-oxidanylidene-3-pyrrolidin-1-ium-1-yl-butanoate Openeye Name: ethynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-yl-butanoate CAS Name: (3S)-4-(2-nitroanilino)-4-oxo-3-(1-pyrrolidin-1-iumyl)butanoic acid ethynyl ester IUPAC Name: ethynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate Traditional Name: (3S)-4-keto-4-(2-nitroanilino)-3-pyrrolidin-1-ium-1-yl-butyric acid ethynyl ester Formula: C16H18N3O5+ MolecularWeight: 332.33122

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Descriptors Computed from Structure

Canonical SMILES:

C#COC(=O)CC(C(=O)NC1=CC=CC=C1[N+](=O)[O-])[NH+]2CCCC2

Isomeric SMILES

C#COC(=O)C[C@@H](C(=O)NC1=CC=CC=C1[N+](=O)[O-])[NH+]2CCCC2

InChI

InChI=1S/C16H17N3O5/c1-2-24-15(20)11-14(18-9-5-6-10-18)16(21)17-12-7-3-4-8-13(12)19(22)23/h1,3-4,7-8,14H,5-6,9-11H2,(H,17,21)/p+1/t14-/m0/s1