A1IWA
Summary
| Name: | [(2R,3S,4S)-4-oxidanyl-2-[(4-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl] ethanoate |
| Formula: | C16 H19 N O4 |
| Formal charge: | 0 |
| Formula weight: | 289.326 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{S})-4-oxidanyl-2-[(4-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl] ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H19NO4/c1-3-8-20-13-6-4-12(5-7-13)9-14-16(21-11(2)18)15(19)10-17-14/h1,4-7,14-17,19H,8-10H2,2H3/t14-,15+,16+/m1/s1 |
| InChIKey | InChI | 1.06 | ZCMDJPGGPUGBJT-PMPSAXMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc2ccc(OCC#C)cc2 |
| SMILES | CACTVS | 3.385 | CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC#C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)O[C@@H]1[C@H](CN[C@@H]1Cc2ccc(cc2)OCC#C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)OC1C(CNC1Cc2ccc(cc2)OCC#C)O |
