(2S)-1-[(2S)-2-(azepan-1-ium-1-yl)-3-methyl-butanoyl]pyrrolidine-2-carboxylate

Systemtic Name: (2S)-1-[(2S)-2-(azepan-1-ium-1-yl)-3-methyl-butanoyl]pyrrolidine-2-carboxylate Openeye Name: (2S)-1-[(2S)-2-(azepan-1-ium-1-yl)-3-methyl-butanoyl]pyrrolidine-2-carboxylate CAS Name: (2S)-1-[(2S)-2-(1-azepan-1-iumyl)-3-methyl-1-oxobutyl]-2-pyrrolidinecarboxylate IUPAC Name: (2S)-1-[(2S)-2-(azepan-1-ium-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxylate Traditional Name: (2S)-1-[(2S)-2-(azepan-1-ium-1-yl)-3-methyl-butanoyl]pyrrolidine-2-carboxylate Formula: C16H28N2O3 MolecularWeight: 296.40512

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)N1CCCC1C(=O)[O-])[NH+]2CCCCCC2

Isomeric SMILES

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)[O-])[NH+]2CCCCCC2

InChI

InChI=1S/C16H28N2O3/c1-12(2)14(17-9-5-3-4-6-10-17)15(19)18-11-7-8-13(18)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21)/t13-,14-/m0/s1