(2S,3R)-3-(3,4-dihydroxyphenyl)-2-[3-(4-fluorophenyl)propylamino]-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
PubChem CID: 3036108
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(C1CCCC1)C(CCCCC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Phenylethylamines |
| Deep Smiles | Fcccccc6))CCCN[C@@H][C@@H]cccccc6)O))O)))))O))C=O)NCCCC5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(C(CC1CCCCC1)NCCCC1CCCCC1)N1CCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-3-(3,4-dihydroxyphenyl)-2-[3-(4-fluorophenyl)propylamino]-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H27FN2O4 |
| Scaffold Graph Node Bond Level | O=C(C(Cc1ccccc1)NCCCc1ccccc1)N1CCCC1 |
| Inchi Key | WMLMGUZNOSTCJX-LEWJYISDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | quinolone, quinolones |
| Esol Class | Soluble |
| Functional Groups | CN(C)C(C)=O, CNC, CO, cF, cO |
| Compound Name | (2S,3R)-3-(3,4-dihydroxyphenyl)-2-[3-(4-fluorophenyl)propylamino]-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one |
| Exact Mass | 402.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.195 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H27FN2O4/c23-17-8-5-15(6-9-17)4-3-11-24-20(22(29)25-12-1-2-13-25)21(28)16-7-10-18(26)19(27)14-16/h5-10,14,20-21,24,26-28H,1-4,11-13H2/t20-,21+/m0/s1 |
| Smiles | C1CCN(C1)C(=O)[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)NCCCC3=CC=C(C=C3)F |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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