4YD
Summary
| Name: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium |
| Formula: | C11 H22 N3 O |
| Formal charge: | 1 |
| Formula weight: | 212.312 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium |
| OpenEye OEToolkits | 1.9.2 | 2-[(3R)-3-methylpiperazin-4-ium-1-yl]-1-pyrrolidin-1-yl-ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1[NH2+]CCN(C1)CC(=O)N2CCCC2 |
| InChI | InChI | 1.03 | InChI=1S/C11H21N3O/c1-10-8-13(7-4-12-10)9-11(15)14-5-2-3-6-14/h10,12H,2-9H2,1H3/p+1/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | FZALEHHAYIXXFT-SNVBAGLBSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCCC2 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CC[NH2+]1)CC(=O)N2CCCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCCC2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CN(CC[NH2+]1)CC(=O)N2CCCC2 |
