JOQ
Summary
| Name: | [4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate |
| Formula: | C13 H15 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 277.276 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H15N3O4/c14-6-8-1-3-9(4-2-8)7-20-13(19)15-10-5-11(17)16-12(10)18/h1-4,10H,5-7,14H2,(H,15,19)(H,16,17,18)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | PPHDAIUDWPTCMT-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1 |
| SMILES | CACTVS | 3.385 | NCc1ccc(COC(=O)N[CH]2CC(=O)NC2=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN)COC(=O)N[C@H]2CC(=O)NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN)COC(=O)NC2CC(=O)NC2=O |
