4-(2-methyl-3-oxidanylidene-1,2-oxaziridin-2-ium-2-yl)-N-propan-2-yl-butanamide; 3-phenylpropanoic acid

Systemtic Name: 4-(2-methyl-3-oxidanylidene-1,2-oxaziridin-2-ium-2-yl)-N-propan-2-yl-butanamide; 3-phenylpropanoic acid Openeye Name: N-isopropyl-4-(2-methyl-3-oxo-oxaziridin-2-ium-2-yl)butanamide; 3-phenylpropanoic acid CAS Name: 4-(2-methyl-3-oxo-2-oxaziridin-2-iumyl)-N-propan-2-ylbutanamide; 3-phenylpropanoic acid IUPAC Name: 4-(2-methyl-3-oxooxaziridin-2-ium-2-yl)-N-propan-2-ylbutanamide; 3-phenylpropanoic acid Traditional Name: hydrocinnamic acid; N-isopropyl-4-(3-keto-2-methyl-oxaziridin-2-ium-2-yl)butyramide Formula: C18H27N2O5+ MolecularWeight: 351.41738

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)CCC[N+]1(C(=O)O1)C.C1=CC=C(C=C1)CCC(=O)O

Isomeric SMILES

CC(C)NC(=O)CCC[N+]1(C(=O)O1)C.C1=CC=C(C=C1)CCC(=O)O

InChI

InChI=1S/C9H16N2O3.C9H10O2/c1-7(2)10-8(12)5-4-6-11(3)9(13)14-11;10-9(11)7-6-8-4-2-1-3-5-8/h7H,4-6H2,1-3H3;1-5H,6-7H2,(H,10,11)/p+1