2-ethoxycarbonyl-5-oxopyrrolidine
IUPAC name: ethyl 5-oxopyrrolidine-2-carboxylate
CAS Number: 66183-71-9
Class: Heterocyclic
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
CCOC(=O)[C@@H]1CCC(=O)N1
Physicochemical Properties
| Formula |
C7H11NO3 |
| Molecular wieght(g/mol) |
157.17 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.71 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
41.85 |
| TPSA (square Angstrom) |
55.40 |
Lipophilicity
| iLOGP |
1.18 |
| XLOGP3 |
-0.07 |
| WLOGP |
-0.55 |
| MLOGP |
-0.20 |
| Silicos-IT LOGP |
0.65 |
| Consensus LOGP |
0.20 |
Water Solubility
| ESOL |
|
| LogS |
-0.57 |
Solubility(mg/ml) |
4.21E+01 |
Solubility(mol/l) |
2.68E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.64 |
Solubility(mg/ml) |
3.58E+01 |
Solubility(mol/l) |
2.28E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.17 |
Solubility(mg/ml) |
1.07E+01 |
Solubility(mol/l) |
6.81E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.31 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.10 |
