[(1R,3R,5S,6S,7R)-3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-2-methylbut-2-enoate
PubChem CID: 21770005
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3R,5S,6S,7R)-3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C13H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QYQKPLMVSBIKQI-BFWODJAFSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -0.823 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.261 |
| Compound Name | [(1R,3R,5S,6S,7R)-3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 255.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 255.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5903467999999998 |
| Inchi | InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-12-10-6-8(15)5-9(11(12)16)14(10)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8-,9-,10+,11-,12+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H]2C[C@@H](C[C@H]([C@H]1O)N2C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paeonia Emodi (Plant) Rel Props:Source_db:cmaup_ingredients