methyl (2R,4S)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate
PubChem CID: 15484334
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| Topological Polar Surface Area | 63.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (2R,4S)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C10H14N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WYJTXYYWNRUUBH-DTWKUNHWSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.661 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.491 |
| Compound Name | methyl (2R,4S)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.311811266666667 |
| Inchi | InChI=1S/C10H14N2O3/c1-14-10(13)8-4-6-15-9(12-8)7-3-2-5-11-7/h2-3,5,8-9,11-12H,4,6H2,1H3/t8-,9+/m0/s1 |
| Smiles | COC(=O)[C@@H]1CCO[C@@H](N1)C2=CC=CN2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients