K5D
Summary
| Name: | 2-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide |
| Formula: | C14 H16 Br N O3 |
| Formal charge: | 0 |
| Formula weight: | 326.186 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide |
| OpenEye OEToolkits | 2.0.6 | 2-(3-bromanylphenoxy)-~{N}-[(1~{S},2~{S},3~{R},5~{S})-2-oxidanyl-3-bicyclo[3.1.0]hexanyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3cc(Br)cc(OCC(=O)NC2C(C1C(C1)C2)O)c3 |
| InChI | InChI | 1.03 | InChI=1S/C14H16BrNO3/c15-9-2-1-3-10(6-9)19-7-13(17)16-12-5-8-4-11(8)14(12)18/h1-3,6,8,11-12,14,18H,4-5,7H2,(H,16,17)/t8?,11?,12-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | ZHUQGQJYDVDPGM-GJBBRRBDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](C[C@@H]2C[C@H]12)NC(=O)COc3cccc(Br)c3 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](C[CH]2C[CH]12)NC(=O)COc3cccc(Br)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Br)OCC(=O)N[C@@H]2C[C@@H]3C[C@@H]3[C@@H]2O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Br)OCC(=O)NC2CC3CC3C2O |
