A1EKC
Summary
| Name: | (3~{R})-3-[(3~{R})-4-fluoranyl-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]-2-methylidene-butanoic acid |
| Formula: | C12 H12 B F O4 |
| Formal charge: | 0 |
| Formula weight: | 250.031 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-3-[(3~{R})-4-fluoranyl-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]-2-methylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H12BFO4/c1-6(7(2)12(15)16)11-10-8(13(17)18-11)4-3-5-9(10)14/h3-6,11,17H,2H2,1H3,(H,15,16)/t6-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | ZCBYIGIEBWTKJG-KSBSHMNSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]([C@H]1OB(O)c2cccc(F)c12)C(=C)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]([CH]1OB(O)c2cccc(F)c12)C(=C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1(c2cccc(c2[C@H](O1)[C@H](C)C(=C)C(=O)O)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(c2cccc(c2C(O1)C(C)C(=C)C(=O)O)F)O |
