2-[(2S)-2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-ium-1-yl]ethyl 3-nitrobenzoate

Systemtic Name: 2-[(2S)-2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-ium-1-yl]ethyl 3-nitrobenzoate Openeye Name: 2-[(2S)-2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-ium-1-yl]ethyl 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid 2-[(2S)-2-[oxo-(2,4,6-trimethylanilino)methyl]-1-pyrrolidin-1-iumyl]ethyl ester IUPAC Name: 2-[(2S)-2-[(2,4,6-trimethylphenyl)carbamoyl]pyrrolidin-1-ium-1-yl]ethyl 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid 2-[(2S)-2-(mesitylcarbamoyl)pyrrolidin-1-ium-1-yl]ethyl ester Formula: C23H28N3O5+ MolecularWeight: 426.48552

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)NC(=O)C2CCC[NH+]2CCOC(=O)C3=CC(=CC=C3)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)NC(=O)[C@@H]2CCC[NH+]2CCOC(=O)C3=CC(=CC=C3)[N+](=O)[O-])C

InChI

InChI=1S/C23H27N3O5/c1-15-12-16(2)21(17(3)13-15)24-22(27)20-8-5-9-25(20)10-11-31-23(28)18-6-4-7-19(14-18)26(29)30/h4,6-7,12-14,20H,5,8-11H2,1-3H3,(H,24,27)/p+1/t20-/m0/s1