1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C13H14FNO3 — CID 3159590

IUPAC1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C13H14FNO3/c14-11-3-1-9(2-4-11)5-6-15-8-10(13(17)18)7-12(15)16/h1-4,10H,5-8H2,(H,17,18)
InChIKeyJEJKVDIMYSYXMU-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.30
Rot. Bonds4

About 1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 3159590) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID3159590
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C13H14FNO3/c14-11-3-1-9(2-4-11)5-6-15-8-10(13(17)18)7-12(15)16/h1-4,10H,5-8H2,(H,17,18)
InChIKeyJEJKVDIMYSYXMU-UHFFFAOYSA-N
XLogP1.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 3159590) is 1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CCc2ccc(F)cc2)C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JEJKVDIMYSYXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-11-3-1-9(2-4-11)5-6-15-8-10(13(17)18)7-12(15)16/h1-4,10H,5-8H2,(H,17,18).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3159590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).