diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate

C16H18FNO5 — CID 19822496

IUPACdiethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)NC(=O)CC1c1ccc(F)cc1
InChIInChI=1S/C16H18FNO5/c1-3-22-14(20)16(15(21)23-4-2)12(9-13(19)18-16)10-5-7-11(17)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyYDVNUUQIXOVYMH-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.29
Rot. Bonds5

About diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate

diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 19822496) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID19822496
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Namediethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)NC(=O)CC1c1ccc(F)cc1
InChIInChI=1S/C16H18FNO5/c1-3-22-14(20)16(15(21)23-4-2)12(9-13(19)18-16)10-5-7-11(17)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyYDVNUUQIXOVYMH-UHFFFAOYSA-N
XLogP1.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate (CID 19822496) is diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)NC(=O)CC1c1ccc(F)cc1.
What is the InChIKey of diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is YDVNUUQIXOVYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-3-22-14(20)16(15(21)23-4-2)12(9-13(19)18-16)10-5-7-11(17)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate?
diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 323.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4-fluorophenyl)-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 19822496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).