3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione

C16H20FNO3 — CID 51077722

IUPAC3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione
SMILESCCC1(CC)CC(=O)N(CC(O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H20FNO3/c1-3-16(4-2)9-14(20)18(15(16)21)10-13(19)11-5-7-12(17)8-6-11/h5-8,13,19H,3-4,9-10H2,1-2H3
InChIKeyXWSBYSPIQQJHTC-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.42
Rot. Bonds5

About 3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione

3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione (PubChem CID 51077722) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione
PubChem CID51077722
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione
SMILESCCC1(CC)CC(=O)N(CC(O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H20FNO3/c1-3-16(4-2)9-14(20)18(15(16)21)10-13(19)11-5-7-12(17)8-6-11/h5-8,13,19H,3-4,9-10H2,1-2H3
InChIKeyXWSBYSPIQQJHTC-UHFFFAOYSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione (CID 51077722) is 3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione is CCC1(CC)CC(=O)N(CC(O)c2ccc(F)cc2)C1=O.
What is the InChIKey of 3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione?
The InChIKey is XWSBYSPIQQJHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-3-16(4-2)9-14(20)18(15(16)21)10-13(19)11-5-7-12(17)8-6-11/h5-8,13,19H,3-4,9-10H2,1-2H3.
What are the key properties of 3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione?
3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione has a molecular weight of 293.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 51077722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).