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

Systemtic Name: tert-butyl-[2-oxidanyl-3-[(4-propanoyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]propyl]azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: tert-butyl-[2-hydroxy-3-[(4-propanoyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]propyl]ammonium; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: tert-butyl-[2-hydroxy-3-[[4-(1-oxopropyl)-2,3-dihydro-1,4-benzoxazin-7-yl]oxy]propyl]ammonium; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: tert-butyl-[2-hydroxy-3-[(4-propanoyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]propyl]azanium; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: tert-butyl-[2-hydroxy-3-[(4-propionyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]propyl]ammonium; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C22H32N2O8 MolecularWeight: 452.49808

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H28N2O4.C4H4O4/c1-5-17(22)20-8-9-23-16-10-14(6-7-15(16)20)24-12-13(21)11-19-18(2,3)4;5-3(6)1-2-4(7)8/h6-7,10,13,19,21H,5,8-9,11-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+