[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C20H18FNO4 — CID 3512462

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C20H18FNO4/c21-17-8-6-15(7-9-17)18(23)13-26-20(25)16-10-19(24)22(12-16)11-14-4-2-1-3-5-14/h1-9,16H,10-13H2
InChIKeySZKMBUMDQPWNPU-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.60
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 3512462) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID3512462
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C20H18FNO4/c21-17-8-6-15(7-9-17)18(23)13-26-20(25)16-10-19(24)22(12-16)11-14-4-2-1-3-5-14/h1-9,16H,10-13H2
InChIKeySZKMBUMDQPWNPU-UHFFFAOYSA-N
XLogP2.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 3512462) is [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SZKMBUMDQPWNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4/c21-17-8-6-15(7-9-17)18(23)13-26-20(25)16-10-19(24)22(12-16)11-14-4-2-1-3-5-14/h1-9,16H,10-13H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 355.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3512462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).