(4S,5S)-1-[(3S)-4,4-dichloro-3-methylbutanoyl]-5-[(2R)-3,3-dichloro-2-methylpropyl]-4-hydroxy-3,3-dimethylpyrrolidin-2-one
PubChem CID: 162943074
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,5S)-1-[(3S)-4,4-dichloro-3-methylbutanoyl]-5-[(2R)-3,3-dichloro-2-methylpropyl]-4-hydroxy-3,3-dimethylpyrrolidin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H23Cl4NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KSLNDMUDKLQWJA-UYAYMFIHSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.245 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.018 |
| Compound Name | (4S,5S)-1-[(3S)-4,4-dichloro-3-methylbutanoyl]-5-[(2R)-3,3-dichloro-2-methylpropyl]-4-hydroxy-3,3-dimethylpyrrolidin-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 407.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.043 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 407.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.523223 |
| Inchi | InChI=1S/C15H23Cl4NO3/c1-7(12(16)17)5-9-11(22)15(3,4)14(23)20(9)10(21)6-8(2)13(18)19/h7-9,11-13,22H,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 |
| 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 Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients