[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxidanylidene-ethyl] 1-methylpyrazole-4-carboxylate

Systemtic Name: [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxidanylidene-ethyl] 1-methylpyrazole-4-carboxylate Openeye Name: [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxo-ethyl] 1-methylpyrazole-4-carboxylate CAS Name: 1-methyl-4-pyrazolecarboxylic acid [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] ester IUPAC Name: [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate Traditional Name: 1-methylpyrazole-4-carboxylic acid [2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-keto-ethyl] ester Formula: C16H17N3O5 MolecularWeight: 331.32328

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C=N1)C(=O)OCC(=O)NCC2COC3=CC=CC=C3O2

Isomeric SMILES

CN1C=C(C=N1)C(=O)OCC(=O)NC[C@H]2COC3=CC=CC=C3O2

InChI

InChI=1S/C16H17N3O5/c1-19-8-11(6-18-19)16(21)23-10-15(20)17-7-12-9-22-13-4-2-3-5-14(13)24-12/h2-6,8,12H,7,9-10H2,1H3,(H,17,20)/t12-/m0/s1