(1S,3R,4R,6R)-2,4-dihydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate
PubChem CID: 54613781
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3R,4R,6R)-2,4-dihydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C9H14NO4- |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGHVFBNRWDMZKG-ZTVVOAFPSA-M |
| Fcsp3 | 0.8888888888888888 |
| Logs | -0.016 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.382 |
| Compound Name | (1S,3R,4R,6R)-2,4-dihydroxy-7-methyl-7-azabicyclo[4.1.1]octane-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.092 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 200.092 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 200.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.37272679999999964 |
| Inchi | InChI=1S/C9H15NO4/c1-10-4-2-5(10)8(12)7(9(13)14)6(11)3-4/h4-8,11-12H,2-3H2,1H3,(H,13,14)/p-1/t4-,5+,6-,7-,8?/m1/s1 |
| Smiles | CN1[C@H]2C[C@H]([C@H](C([C@@H]1C2)O)C(=O)[O-])O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhaponticum Uniflorum (Plant) Rel Props:Source_db:cmaup_ingredients