F8D
Summary
| Name: | 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one |
| Formula: | C13 H14 Cl N O3 |
| Formal charge: | 0 |
| Formula weight: | 267.708 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one |
| OpenEye OEToolkits | 2.0.6 | 1-[(3~{S},3~{a}~{S},8~{b}~{S})-7-chloranyl-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc3c(cc1Cl)C2N(C(C)=O)CC(C2O3)CO |
| InChI | InChI | 1.03 | InChI=1S/C13H14ClNO3/c1-7(17)15-5-8(6-16)13-12(15)10-4-9(14)2-3-11(10)18-13/h2-4,8,12-13,16H,5-6H2,1H3/t8-,12-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | MATFGXSXXCCYSM-HJIKLVIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1C[C@@H](CO)[C@@H]2Oc3ccc(Cl)cc3[C@H]12 |
| SMILES | CACTVS | 3.385 | CC(=O)N1C[CH](CO)[CH]2Oc3ccc(Cl)cc3[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1C[C@H]([C@H]2[C@@H]1c3cc(ccc3O2)Cl)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CC(C2C1c3cc(ccc3O2)Cl)CO |
