ethyl (2S)-2-cyano-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylimino]propanoate

Systemtic Name: ethyl (2S)-2-cyano-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylimino]propanoate Openeye Name: ethyl (2S)-2-cyano-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylimino]propanoate CAS Name: (2S)-2-cyano-3-[[4-(1-pyrrolidin-1-iumylmethyl)phenyl]methylimino]propanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-cyano-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylimino]propanoate Traditional Name: (2S)-2-cyano-3-[4-(pyrrolidin-1-ium-1-ylmethyl)benzyl]imino-propionic acid ethyl ester Formula: C18H24N3O2+ MolecularWeight: 314.40206

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C=NCC1=CC=C(C=C1)C[NH+]2CCCC2)C#N

Isomeric SMILES

CCOC(=O)[C@@H](C=NCC1=CC=C(C=C1)C[NH+]2CCCC2)C#N

InChI

InChI=1S/C18H23N3O2/c1-2-23-18(22)17(11-19)13-20-12-15-5-7-16(8-6-15)14-21-9-3-4-10-21/h5-8,13,17H,2-4,9-10,12,14H2,1H3/p+1/t17-/m1/s1