A1ABI
Summary
| Name: | ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate |
| Formula: | C16 H19 N O4 |
| Formal charge: | 0 |
| Formula weight: | 289.326 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate |
| OpenEye OEToolkits | 2.0.7 | ethyl (3~{R},3~{a}~{S},8~{b}~{S})-1-ethanoyl-5-methyl-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC)C1CN(C2c3cccc(C)c3OC12)C(C)=O |
| InChI | InChI | 1.06 | InChI=1S/C16H19NO4/c1-4-20-16(19)12-8-17(10(3)18)13-11-7-5-6-9(2)14(11)21-15(12)13/h5-7,12-13,15H,4,8H2,1-3H3/t12-,13+,15+/m1/s1 |
| InChIKey | InChI | 1.06 | ZKBHRRUVLLYBJN-IPYPFGDCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c(C)cccc23)C(C)=O |
| SMILES | CACTVS | 3.385 | CCOC(=O)[CH]1CN([CH]2[CH]1Oc3c(C)cccc23)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c2cccc3C)C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)C1CN(C2C1Oc3c2cccc3C)C(=O)C |
