(3R)-1-[(2S)-1-(4-methyl-3-oxidanylidene-1,4-benzoxazin-6-yl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: (3R)-1-[(2S)-1-(4-methyl-3-oxidanylidene-1,4-benzoxazin-6-yl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: (3R)-1-[(1S)-1-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[(2S)-1-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3R)-1-[(2S)-1-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-1-[(1S)-2-keto-2-(3-keto-4-methyl-1,4-benzoxazin-6-yl)-1-methyl-ethyl]piperidin-1-ium-3-carboxylate Formula: C18H22N2O5 MolecularWeight: 346.37768

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C1=CC2=C(C=C1)OCC(=O)N2C)[NH+]3CCCC(C3)C(=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)C1=CC2=C(C=C1)OCC(=O)N2C)[NH+]3CCC[C@H](C3)C(=O)[O-]

InChI

InChI=1S/C18H22N2O5/c1-11(20-7-3-4-13(9-20)18(23)24)17(22)12-5-6-15-14(8-12)19(2)16(21)10-25-15/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,23,24)/t11-,13+/m0/s1