1Q1
Summary
| Name: | 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one |
| Formula: | C12 H12 F N O3 |
| Formal charge: | 0 |
| Formula weight: | 237.227 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one |
| OpenEye OEToolkits | 1.7.6 | 1-[(5S)-3-(3-fluoranyl-4-oxidanyl-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1c(O)ccc(c1)C2=NOC(C2)CC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H12FNO3/c1-7(15)4-9-6-11(14-17-9)8-2-3-12(16)10(13)5-8/h2-3,5,9,16H,4,6H2,1H3/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | LDIXQWIEGSUIMD-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)C[C@@H]1CC(=NO1)c2ccc(O)c(F)c2 |
| SMILES | CACTVS | 3.370 | CC(=O)C[CH]1CC(=NO1)c2ccc(O)c(F)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)C[C@@H]1CC(=NO1)c2ccc(c(c2)F)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)CC1CC(=NO1)c2ccc(c(c2)F)O |
