(1S,2R,3R)-2-carbamoyl-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate
PubChem CID: 10013028
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,3R)-2-carbamoyl-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C9H16N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CDTNEFRBOKCSEE-QYNIQEEDSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -0.165 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.859 |
| Compound Name | (1S,2R,3R)-2-carbamoyl-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 200.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.116 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 200.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2332755999999998 |
| Inchi | InChI=1S/C9H16N2O3/c1-11(2,3)4-5-6(8(10)12)7(5)9(13)14/h5-7H,4H2,1-3H3,(H2-,10,12,13,14)/t5-,6-,7+/m1/s1 |
| Smiles | C[N+](C)(C)C[C@@H]1[C@H]([C@H]1C(=O)[O-])C(=O)N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients