WFC
Summary
| Name: | (3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid |
| Formula: | C13 H12 Cl N O3 |
| Formal charge: | 0 |
| Formula weight: | 265.692 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{S},5~{R},6~{a}~{S})-3-(4-chlorophenyl)-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d][1,2]oxazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CC2C(C1)ON=C2c1ccc(Cl)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C13H12ClNO3/c14-9-3-1-7(2-4-9)12-10-5-8(13(16)17)6-11(10)18-15-12/h1-4,8,10-11H,5-6H2,(H,16,17)/t8-,10-,11+/m1/s1 |
| InChIKey | InChI | 1.06 | QOXMGHPENGRQFZ-IEBDPFPHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1C[C@@H]2ON=C([C@@H]2C1)c3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1C[CH]2ON=C([CH]2C1)c3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=NO[C@@H]3[C@H]2C[C@H](C3)C(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=NOC3C2CC(C3)C(=O)O)Cl |
