HDI
Summary
| Name: | 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER |
| Formula: | C12 H13 N O4 |
| Formal charge: | 0 |
| Formula weight: | 235.236 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl [(5R)-3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl]acetate |
| OpenEye OEToolkits | 1.5.0 | methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)CC2ON=C(c1ccc(O)cc1)C2 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)C[C@H]1CC(=NO1)c2ccc(O)cc2 |
| SMILES | CACTVS | 3.341 | COC(=O)C[CH]1CC(=NO1)c2ccc(O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COC(=O)CC1CC(=NO1)c2ccc(cc2)O |
| InChI | InChI | 1.03 | InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | AIXMJTYHQHQJLU-SNVBAGLBSA-N |
