RKG
Summary
| Name: | methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate |
| Formula: | C12 H15 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 249.266 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3C21C(CN(C(OC)=O)C1)CC(O2)c4c3ncn4 |
| InChI | InChI | 1.03 | InChI=1S/C12H15N3O3/c1-17-11(16)15-4-7-2-9-10-8(13-6-14-10)3-12(7,5-15)18-9/h6-7,9H,2-5H2,1H3,(H,13,14)/t7-,9-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | FQKSXZLOQOIXHN-QOSJWCAFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4[nH]cnc34 |
| SMILES | CACTVS | 3.385 | COC(=O)N1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC(=O)N1C[C@@H]2C[C@H]3c4c([nH]cn4)C[C@]2(C1)O3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)N1CC2CC3c4c([nH]cn4)CC2(C1)O3 |
