XFP
Summary
| Name: | 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide |
| Formula: | C9 H19 B N O5 |
| Formal charge: | -1 |
| Formula weight: | 232.062 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3-[(2S,3R)-2-carboxypiperidin-3-yl]propyl}(trihydroxy)borate(1-) |
| OpenEye OEToolkits | 2.0.7 | 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-tris(oxidanyl)boranuide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C1C(CCCN1)CCC[B-](O)(O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C9H19BNO5/c12-9(13)8-7(4-2-6-11-8)3-1-5-10(14,15)16/h7-8,11,14-16H,1-6H2,(H,12,13)/q-1/t7-,8+/m1/s1 |
| InChIKey | InChI | 1.03 | WAXQJKOVLQGAHJ-SFYZADRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1NCCC[C@H]1CCC[B-](O)(O)O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1NCCC[CH]1CCC[B-](O)(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-](CCC[C@@H]1CCCN[C@@H]1C(=O)O)(O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-](CCCC1CCCNC1C(=O)O)(O)(O)O |
