JPD
Summary
| Name: | methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate |
| Formula: | C12 H21 N O4 |
| Formal charge: | 0 |
| Formula weight: | 243.299 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate |
| OpenEye OEToolkits | 2.0.6 | methyl (3~{S})-4-oxidanyl-3-[(1~{S})-1-oxidanylpropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C21(C(C(CC)O)N(C(OC)=O)C(CC1)CC2)O |
| InChI | InChI | 1.03 | InChI=1S/C12H21NO4/c1-3-9(14)10-12(16)6-4-8(5-7-12)13(10)11(15)17-2/h8-10,14,16H,3-7H2,1-2H3/t8-,9-,10-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | VZRPKINLZWKPDQ-GMOBBJLQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](O)[C@@H]1N(C2CCC1(O)CC2)C(=O)OC |
| SMILES | CACTVS | 3.385 | CC[CH](O)[CH]1N(C2CCC1(O)CC2)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@@H]([C@H]1C2(CCC(N1C(=O)OC)CC2)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(C1C2(CCC(N1C(=O)OC)CC2)O)O |
