methyl (2R,4S,5R)-5-[(2R)-2-methylheptyl]-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate
PubChem CID: 122391777
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2R,4S,5R)-5-[(2R)-2-methylheptyl]-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C18H30N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNQFHHAPQIDJED-YQFWSFKMSA-N |
| Fcsp3 | 0.7222222222222222 |
| Rotatable Bond Count | 9.0 |
| Compound Name | methyl (2R,4S,5R)-5-[(2R)-2-methylheptyl]-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.226 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 322.226 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8882533652173907 |
| Inchi | InChI=1S/C18H30N2O3/c1-4-5-6-8-13(2)11-14-12-23-17(15-9-7-10-19-15)20-16(14)18(21)22-3/h7,9-10,13-14,16-17,19-20H,4-6,8,11-12H2,1-3H3/t13-,14+,16+,17-/m1/s1 |
| Smiles | CCCCC[C@@H](C)C[C@H]1CO[C@@H](N[C@@H]1C(=O)OC)C2=CC=CN2 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients