1-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]carbonyl]piperidine-4-carboxylate

Systemtic Name: 1-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]carbonyl]piperidine-4-carboxylate Openeye Name: 1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxylate CAS Name: 1-[oxo-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methyl]-4-piperidinecarboxylate IUPAC Name: 1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]piperidine-4-carboxylate Traditional Name: 1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]isonipecotate Formula: C16H20N2O3 MolecularWeight: 288.3416

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)[O-])C(=O)C2CC3=CC=CC=C3C[NH2+]2

Isomeric SMILES

C1CN(CCC1C(=O)[O-])C(=O)[C@@H]2CC3=CC=CC=C3C[NH2+]2

InChI

InChI=1S/C16H20N2O3/c19-15(18-7-5-11(6-8-18)16(20)21)14-9-12-3-1-2-4-13(12)10-17-14/h1-4,11,14,17H,5-10H2,(H,20,21)/t14-/m0/s1