1,3-bis[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
PubChem CID: 11816962
Connections displayed (default: 10).
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| Topological Polar Surface Area | 23.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1,3-bis[(2R)-1-methylpyrrolidin-2-yl]propan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C13H24N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZEBIACKKLGVLFZ-VXGBXAGGSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -0.772 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.222 |
| Compound Name | 1,3-bis[(2R)-1-methylpyrrolidin-2-yl]propan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5969575999999996 |
| Inchi | InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1 |
| Smiles | CN1CCC[C@@H]1CC(=O)C[C@H]2CCCN2C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anisodus Luridus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Fagopyrum Tataricum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Physochlaina Physaloides (Plant) Rel Props:Source_db:cmaup_ingredients