(3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one
PubChem CID: 162871439
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LTOLCFJQVFUPNR-QYZOEREBSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.937 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.516 |
| Compound Name | (3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3994234 |
| Inchi | InChI=1S/C20H23NO4/c1-3-25-19(14-6-10-16(23)11-7-14)18-17(12-21(2)20(18)24)13-4-8-15(22)9-5-13/h4-11,17-19,22-23H,3,12H2,1-2H3/t17-,18+,19+/m1/s1 |
| Smiles | CCO[C@H]([C@@H]1[C@H](CN(C1=O)C)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients