(4S,5S)-5-[(2R)-3,3-dichloro-2-methylpropyl]-4-hydroxy-3,3-dimethylpyrrolidin-2-one
PubChem CID: 162934679
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,5S)-5-[(2R)-3,3-dichloro-2-methylpropyl]-4-hydroxy-3,3-dimethylpyrrolidin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C10H17Cl2NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LAJOJYACHKZCLJ-DSYKOEDSSA-N |
| Fcsp3 | 0.9 |
| Logs | -1.884 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.347 |
| Compound Name | (4S,5S)-5-[(2R)-3,3-dichloro-2-methylpropyl]-4-hydroxy-3,3-dimethylpyrrolidin-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 253.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 253.064 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6352734000000004 |
| Inchi | InChI=1S/C10H17Cl2NO2/c1-5(8(11)12)4-6-7(14)10(2,3)9(15)13-6/h5-8,14H,4H2,1-3H3,(H,13,15)/t5-,6+,7-/m1/s1 |
| Smiles | C[C@H](C[C@H]1[C@H](C(C(=O)N1)(C)C)O)C(Cl)Cl |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients