A1A30
Summary
| Name: | (3S)-1-(methanesulfonyl)piperidine-3-carboxylic acid |
| Formula: | C7 H13 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 207.247 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-1-(methanesulfonyl)piperidine-3-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-1-methylsulfonylpiperidine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=S(C)(=O)N1CCCC(C1)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1 |
| InChIKey | InChI | 1.06 | JYNPFTCJJVIWTD-LURJTMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1CCC[C@@H](C1)C(O)=O |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1CCC[CH](C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CS(=O)(=O)N1CCC[C@@H](C1)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CS(=O)(=O)N1CCCC(C1)C(=O)O |
