[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate
PubChem CID: 12972112
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| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C14H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZHAMNIFJHFPNN-SCRDCRAPSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -1.727 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.221 |
| Compound Name | [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 269.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 269.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 269.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2995637999999994 |
| Inchi | InChI=1S/C14H23NO4/c1-9(2)14(3,18)13(17)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-12,16,18H,5-8H2,1-3H3/t11-,12+,14-/m0/s1 |
| Smiles | CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Source_db:cmaup_ingredients