ethyl 2-[3-(2-methyl-3-oxidanylidene-1,2-oxaziridin-2-ium-2-yl)propanoylamino]ethanoate; 3-phenylpropanoic acid

Systemtic Name: ethyl 2-[3-(2-methyl-3-oxidanylidene-1,2-oxaziridin-2-ium-2-yl)propanoylamino]ethanoate; 3-phenylpropanoic acid Openeye Name: ethyl 2-[3-(2-methyl-3-oxo-oxaziridin-2-ium-2-yl)propanoylamino]acetate; 3-phenylpropanoic acid CAS Name: 2-[[3-(2-methyl-3-oxo-2-oxaziridin-2-iumyl)-1-oxopropyl]amino]acetic acid ethyl ester; 3-phenylpropanoic acid IUPAC Name: ethyl 2-[3-(2-methyl-3-oxooxaziridin-2-ium-2-yl)propanoylamino]acetate; 3-phenylpropanoic acid Traditional Name: hydrocinnamic acid; 2-[3-(3-keto-2-methyl-oxaziridin-2-ium-2-yl)propanoylamino]acetic acid ethyl ester Formula: C18H25N2O7+ MolecularWeight: 381.4003

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H14N2O5.C9H10O2/c1-3-15-8(13)6-10-7(12)4-5-11(2)9(14)16-11;10-9(11)7-6-8-4-2-1-3-5-8/h3-6H2,1-2H3;1-5H,6-7H2,(H,10,11)/p+1