(2S,4S)-N-cyclopropyl-1-[(3-ethoxy-4-oxidanyl-phenyl)methyl]-4-(4-fluorophenyl)sulfanyl-pyrrolidin-1-ium-2-carboxamide

Systemtic Name: (2S,4S)-N-cyclopropyl-1-[(3-ethoxy-4-oxidanyl-phenyl)methyl]-4-(4-fluorophenyl)sulfanyl-pyrrolidin-1-ium-2-carboxamide Openeye Name: (2S,4S)-N-cyclopropyl-1-[(3-ethoxy-4-hydroxy-phenyl)methyl]-4-(4-fluorophenyl)sulfanyl-pyrrolidin-1-ium-2-carboxamide CAS Name: (2S,4S)-N-cyclopropyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-[(4-fluorophenyl)thio]-2-pyrrolidin-1-iumcarboxamide IUPAC Name: (2S,4S)-N-cyclopropyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-fluorophenyl)sulfanylpyrrolidin-1-ium-2-carboxamide Traditional Name: (2S,4S)-N-cyclopropyl-1-(3-ethoxy-4-hydroxy-benzyl)-4-[(4-fluorophenyl)thio]pyrrolidin-1-ium-2-carboxamide Formula: C23H28FN2O3S+ MolecularWeight: 431.543423

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C[NH+]2CC(CC2C(=O)NC3CC3)SC4=CC=C(C=C4)F)O

Isomeric SMILES

CCOC1=C(C=CC(=C1)C[NH+]2C[C@H](C[C@H]2C(=O)NC3CC3)SC4=CC=C(C=C4)F)O

InChI

InChI=1S/C23H27FN2O3S/c1-2-29-22-11-15(3-10-21(22)27)13-26-14-19(30-18-8-4-16(24)5-9-18)12-20(26)23(28)25-17-6-7-17/h3-5,8-11,17,19-20,27H,2,6-7,12-14H2,1H3,(H,25,28)/p+1/t19-,20-/m0/s1