Odorinol
PubChem CID: 6440456
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| Compound Synonyms | Odorinol, 72755-22-7, (2S)-2-hydroxy-2-methyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide, Butanamide, 2-hydroxy-2-methyl-N-(1-(1-oxo-3-phenyl-2-propenyl)-2-pyrrolidinyl)-, (S-(R*,S*-(E)))-, 2-Methyl-N-(1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl)butanimidate, 2-Methyl-N-[1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanimidate, (2S)-2-hydroxy-2-methyl-N-((2R)-1-((E)-3-phenylprop-2-enoyl)pyrrolidin-2-yl)butanamide, Butanamide, 2-hydroxy-2-methyl-N-[1-(1-oxo-3-phenyl-2-propenyl)-2-pyrrolidinyl]-, [S-[R*,S*-(E)]]-, (2S)-2-Hydroxy-2-methyl-N-[(2R)-1-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-2-pyrrolidinyl]butanamide, HY-N3154, AKOS032948576, FS-8996, DA-56392, CS-0023381, (2S)-2-hydroxy-2-methyl-N-[(2R)-1-[(2e)-1-oxo-3-phenyl-2-propen-1-yl]-2-pyrrolidinyl]butanamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCC1 |
| Deep Smiles | CC[C@@]C=O)N[C@H]CCCN5C=O)/C=C/cccccc6))))))))))))))))O)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)N1CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-hydroxy-2-methyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H24N2O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)N1CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZSSIVXBCHJDPDR-IHUUNXMQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.4 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.287 |
| Synonyms | (+)-odorinol, odorinol |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(=O)N(C)[C@H](C)NC(C)=O |
| Compound Name | Odorinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.179 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2178296782608697 |
| Inchi | InChI=1S/C18H24N2O3/c1-3-18(2,23)17(22)19-15-10-7-13-20(15)16(21)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15,23H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t15-,18+/m1/s1 |
| Smiles | CC[C@@](C)(C(=O)N[C@H]1CCCN1C(=O)/C=C/C2=CC=CC=C2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elaeagnoidea (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360818; ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all