QJC
Summary
| Name: | (3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid |
| Formula: | C11 H12 F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 269.229 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-(fluoranylmethyl)-1-[(6-oxidanylidene-1~{H}-pyridazin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C(C=NN1)C(=O)N1CCC(CF)(C1)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H12FN3O4/c12-5-11(10(18)19)1-2-15(6-11)9(17)7-3-8(16)14-13-4-7/h3-4H,1-2,5-6H2,(H,14,16)(H,18,19)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | JUCHDTFOJXKPLJ-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@]1(CF)CCN(C1)C(=O)C2=CC(=O)NN=C2 |
| SMILES | CACTVS | 3.385 | OC(=O)[C]1(CF)CCN(C1)C(=O)C2=CC(=O)NN=C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CN(C[C@]1(CF)C(=O)O)C(=O)C2=CC(=O)NN=C2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CN(CC1(CF)C(=O)O)C(=O)C2=CC(=O)NN=C2 |
