JMY
Summary
| Name: | 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one |
| Formula: | C13 H14 F N O3 |
| Formal charge: | 0 |
| Formula weight: | 251.254 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(3S,3aS,8bS)-5-fluoro-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})-5-fluoranyl-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 | c1cc(c2c(c1)C3N(C(C)=O)CC(C3O2)CO)F |
| InChI | InChI | 1.03 | InChI=1S/C13H14FNO3/c1-7(17)15-5-8(6-16)12-11(15)9-3-2-4-10(14)13(9)18-12/h2-4,8,11-12,16H,5-6H2,1H3/t8-,11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | QAMAJYLGSCIONW-UWJYBYFXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1C[C@@H](CO)[C@@H]2Oc3c(F)cccc3[C@H]12 |
| SMILES | CACTVS | 3.385 | CC(=O)N1C[CH](CO)[CH]2Oc3c(F)cccc3[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1C[C@H]([C@H]2[C@@H]1c3cccc(c3O2)F)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CC(C2C1c3cccc(c3O2)F)CO |
