CKX
Summary
| Name: | (2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid |
| Formula: | C9 H17 N O4 |
| Formal charge: | 0 |
| Formula weight: | 203.236 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C9H17NO4/c1-2-3-5-7(9(13)14)8(12)6(11)4-10-5/h5-8,10-12H,2-4H2,1H3,(H,13,14)/t5-,6+,7-,8-/m0/s1 |
| InChIKey | InChI | 1.03 | FBBVTGIVZAYALR-YWIQKCBGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(O)=O |
| SMILES | CACTVS | 3.385 | CCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@H]1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1C(C(C(CN1)O)O)C(=O)O |
