[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
PubChem CID: 44285612
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| Compound Synonyms | CHEMBL445876 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SFVVQRJOGUKCEG-MZWNRHJESA-N |
| Fcsp3 | 0.8 |
| Logs | -1.207 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.951 |
| Compound Name | [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 299.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0228753999999993 |
| Inchi | InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12-,13-,15?/m1/s1 |
| Smiles | CC(C)C(C(C)O)(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 Heliotropium Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients