(2S)-2-[[1-(cyanomethyl)pyrrolidin-2-ylidene]amino]-3-phenyl-propanoic acid hydrate

Systemtic Name: (2S)-2-[[1-(cyanomethyl)pyrrolidin-2-ylidene]amino]-3-phenyl-propanoic acid hydrate Openeye Name: (2S)-2-[[1-(cyanomethyl)pyrrolidin-2-ylidene]amino]-3-phenyl-propanoic acid hydrate CAS Name: (2S)-2-[[1-(cyanomethyl)-2-pyrrolidinylidene]amino]-3-phenylpropanoic acid hydrate IUPAC Name: (2S)-2-[[1-(cyanomethyl)pyrrolidin-2-ylidene]amino]-3-phenylpropanoic acid hydrate Traditional Name: (2S)-2-[[1-(cyanomethyl)pyrrolidin-2-ylidene]amino]-3-phenyl-propionic acid hydrate Formula: C15H19N3O3 MolecularWeight: 289.32966

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=NC(CC2=CC=CC=C2)C(=O)O)N(C1)CC#N.O

Isomeric SMILES

C1CC(=N[C@@H](CC2=CC=CC=C2)C(=O)O)N(C1)CC#N.O

InChI

InChI=1S/C15H17N3O2.H2O/c16-8-10-18-9-4-7-14(18)17-13(15(19)20)11-12-5-2-1-3-6-12;/h1-3,5-6,13H,4,7,9-11H2,(H,19,20);1H2/t13-;/m0./s1