[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
Formula:C18H19N2O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is a drug-like molecule.
| MolName | [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate |
| MolecularFormula | C18H19N2O3F |
| Smiles | C=C([C@H](C(COC(C1(CCCC1)c1cccc(F)c1)=O)=O)C#N)N |
| InChI | InChI=1S/C18H19FN2O3/c1-12(21)15(10-20)16(22)11-24-17(23)18(7-2-3-8-18)13-5-4-6-14(19)9-13/h4-6,9,15H,1-3,7-8,11,21H2/t15-/m1/s1 |
| InChIK | HWSXBCKNWWXNAT-OAHLLOKOSA-N |
| TotalMolweight | 330.358 |
| Molweight | 330.358 |
| MonoisotopicMass | 330.137971 |
| CLogP | 1.9092 |
| CLogS | -4.335 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 256.3 |
| Relative PSA | 0.25326 |
| PolarSurfaceArea | 93.18 |
| Druglikeness | -8.4608 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate | 2 - [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
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