ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-methylhexan-2-yl)pyrrolidine-3-carboxylate

Systemtic Name: ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-methylhexan-2-yl)pyrrolidine-3-carboxylate Openeye Name: ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(1,1-dimethylpentyl)pyrrolidine-3-carboxylate CAS Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-methylhexan-2-yl)-3-pyrrolidinecarboxylic acid ethyl ester IUPAC Name: ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-methylhexan-2-yl)pyrrolidine-3-carboxylate Traditional Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(1,1-dimethylpentyl)pyrrolidine-3-carboxylic acid ethyl ester Formula: C21H31NO4 MolecularWeight: 361.47514

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C)(C)C1C(C(CN1)C2=CC3=C(C=C2)OCO3)C(=O)OCC

Isomeric SMILES

CCCCC(C)(C)[C@H]1[C@@H]([C@H](CN1)C2=CC3=C(C=C2)OCO3)C(=O)OCC

InChI

InChI=1S/C21H31NO4/c1-5-7-10-21(3,4)19-18(20(23)24-6-2)15(12-22-19)14-8-9-16-17(11-14)26-13-25-16/h8-9,11,15,18-19,22H,5-7,10,12-13H2,1-4H3/t15-,18-,19-/m1/s1