(2R,3R,4R,5S)-2-(3-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
PubChem CID: 162923774
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4R,5S)-2-(3-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C13H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KEXOKWCAAZNETD-BXGBBSSXSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.725 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.007 |
| Compound Name | (2R,3R,4R,5S)-2-(3-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 237.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9003302705882348 |
| Inchi | InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-5-4-6-10(7-9)17-3/h4-8,11-13,15-16H,1-3H3/t8-,11+,12+,13+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]([C@H](N1C)C2=CC(=CC=C2)OC)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Codonopsis Clematidea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Costus Afer (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients