2,3,4-Trimethyl-5-phenyloxazolidine
PubChem CID: 5322112
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| Compound Synonyms | 2,3,4-Trimethyl-5-phenyloxazolidine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)CC1 |
| Np Classifier Class | Phenylalanine-derived alkaloids |
| Deep Smiles | CNCC)OCC5C))cccccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(C2CNCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,4-trimethyl-5-phenyl-1,3-oxazolidine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17NO |
| Scaffold Graph Node Bond Level | c1ccc(C2CNCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHPJDYZRNRHFBT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.961 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.095 |
| Synonyms | 2,3,4-trimethyl-5-phenyloxazolidine |
| Esol Class | Soluble |
| Functional Groups | CC1OCCN1C |
| Compound Name | 2,3,4-Trimethyl-5-phenyloxazolidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 191.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 191.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.776441657142857 |
| Inchi | InChI=1S/C12H17NO/c1-9-12(14-10(2)13(9)3)11-7-5-4-6-8-11/h4-10,12H,1-3H3 |
| Smiles | CC1C(OC(N1C)C)C2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all