(4R,5R)-1-[(3R)-4,4-dichloro-3-methylbutanoyl]-4-hydroxy-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidin-2-one
PubChem CID: 163191473
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,5R)-1-[(3R)-4,4-dichloro-3-methylbutanoyl]-4-hydroxy-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C15H22Cl5NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YPWZUTUEUOEWPU-LOKLDPHHSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.818 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.875 |
| Compound Name | (4R,5R)-1-[(3R)-4,4-dichloro-3-methylbutanoyl]-4-hydroxy-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidin-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 441.001 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 439.004 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 441.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.058082000000001 |
| Inchi | InChI=1S/C15H22Cl5NO3/c1-7(12(16)17)5-10(22)21-9(6-8(2)15(18,19)20)11(23)14(3,4)13(21)24/h7-9,11-12,23H,5-6H2,1-4H3/t7-,8+,9-,11+/m1/s1 |
| Smiles | C[C@@H](C[C@@H]1[C@@H](C(C(=O)N1C(=O)C[C@@H](C)C(Cl)Cl)(C)C)O)C(Cl)(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