(2S)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylic acid
Formula:C9H10NO3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylic acid is a drug-like molecule.
| MolName | (2S)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylic acid |
| MolecularFormula | C9H10NO3F3 |
| Smiles | OC([C@H](CCC1)N1/C=C/C(C(F)(F)F)=O)=O |
| InChI | InChI=1S/C9H10F3NO3/c10-9(11,12)7(14)3-5-13-4-1-2-6(13)8(15)16/h3,5-6H,1-2,4H2,(H,15,16)/t6-/m0/s1 |
| InChIK | CRARUCXWDNEBTJ-LURJTMIESA-N |
| TotalMolweight | 237.176 |
| Molweight | 237.176 |
| MonoisotopicMass | 237.061278 |
| CLogP | 0.2038 |
| CLogS | -1.802 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 161.89 |
| Relative PSA | 0.26394 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | -31.485 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (2S)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylic acid | 2 - (2S)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylic acid
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