tert-butyl-[3-[(4-ethanoyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]-2-oxidanyl-propyl]azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: tert-butyl-[3-[(4-ethanoyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]-2-oxidanyl-propyl]azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: [3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]-2-hydroxy-propyl]-tert-butyl-ammonium; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: [3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]-2-hydroxypropyl]-tert-butylammonium; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: [3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]-2-hydroxypropyl]-tert-butylazanium; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: [3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]-2-hydroxy-propyl]-tert-butyl-ammonium; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C21H30N2O8 MolecularWeight: 438.4715

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCOC2=C1C=CC(=C2)OCC(C[NH2+]C(C)(C)C)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CC(=O)N1CCOC2=C1C=CC(=C2)OCC(C[NH2+]C(C)(C)C)O.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C17H26N2O4.C4H4O4/c1-12(20)19-7-8-22-16-9-14(5-6-15(16)19)23-11-13(21)10-18-17(2,3)4;5-3(6)1-2-4(7)8/h5-6,9,13,18,21H,7-8,10-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+