methyl 3-[(1-cyclopropylpiperidin-1-ium-4-yl)carbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[(1-cyclopropylpiperidin-1-ium-4-yl)carbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-[(1-cyclopropylpiperidin-1-ium-4-yl)carbamoyl]-5-nitro-benzoate CAS Name: 3-[[(1-cyclopropyl-4-piperidin-1-iumyl)amino]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[(1-cyclopropylpiperidin-1-ium-4-yl)carbamoyl]-5-nitrobenzoate Traditional Name: 3-[(1-cyclopropylpiperidin-1-ium-4-yl)carbamoyl]-5-nitro-benzoic acid methyl ester Formula: C17H22N3O5+ MolecularWeight: 348.37368

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)NC2CC[NH+](CC2)C3CC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)NC2CC[NH+](CC2)C3CC3)[N+](=O)[O-]

InChI

InChI=1S/C17H21N3O5/c1-25-17(22)12-8-11(9-15(10-12)20(23)24)16(21)18-13-4-6-19(7-5-13)14-2-3-14/h8-10,13-14H,2-7H2,1H3,(H,18,21)/p+1