| Pubchem ID | 135030325 |
|---|---|
| CAS | 68442-37-5 |
| IUPAC name | tert-butyl (2S)-2-(2,2-diphenylethenyl)pyrrolidine-1-carboxylate |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CC(C)(C)OC(=O)N1CCCC1C=C(C2=CC=CC=C2)C3=CC=CC=C3 |
| InCheykey | InChI=1S/C23H27NO2/c1-23(2,3)26-22(25)24-16-10-15-20(24)17-21(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,20H,10,15-16H2,1-3H3/t20-/m0/s1 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 349.474 | 0 | 2 | 5 | 29.5 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Very Low Solubility | Binder | Very High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |