[1-(cycloheptylamino)-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [1-(cycloheptylamino)-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(cycloheptylamino)-1-methyl-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [1-(cycloheptylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(cycloheptylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(cycloheptylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H29N3O5 MolecularWeight: 403.47206

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1CCCCCC1)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)NC1CCCCCC1)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H29N3O5/c1-15(20(25)22-17-8-4-2-3-5-9-17)29-21(26)16-10-11-18(19(14-16)24(27)28)23-12-6-7-13-23/h10-11,14-15,17H,2-9,12-13H2,1H3,(H,22,25)