(3S)-3-(azepan-1-ium-1-yl)-4-oxidanylidene-4-propan-2-yloxy-butanoate

Systemtic Name: (3S)-3-(azepan-1-ium-1-yl)-4-oxidanylidene-4-propan-2-yloxy-butanoate Openeye Name: (3S)-3-(azepan-1-ium-1-yl)-4-isopropoxy-4-oxo-butanoate CAS Name: (3S)-3-(1-azepan-1-iumyl)-4-oxo-4-propan-2-yloxybutanoate IUPAC Name: (3S)-3-(azepan-1-ium-1-yl)-4-oxo-4-propan-2-yloxybutanoate Traditional Name: (3S)-3-(azepan-1-ium-1-yl)-4-isopropoxy-4-keto-butyrate Formula: C13H23NO4 MolecularWeight: 257.32602

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C(CC(=O)[O-])[NH+]1CCCCCC1

Isomeric SMILES

CC(C)OC(=O)[C@H](CC(=O)[O-])[NH+]1CCCCCC1

InChI

InChI=1S/C13H23NO4/c1-10(2)18-13(17)11(9-12(15)16)14-7-5-3-4-6-8-14/h10-11H,3-9H2,1-2H3,(H,15,16)/t11-/m0/s1