3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid

C11H9ClFNO3 — CID 105359970

IUPAC3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C1CC(c2ccc(F)c(Cl)c2)C(C(=O)O)N1
InChIInChI=1S/C11H9ClFNO3/c12-7-3-5(1-2-8(7)13)6-4-9(15)14-10(6)11(16)17/h1-3,6,10H,4H2,(H,14,15)(H,16,17)
InChIKeyZTYFXXACDPLJRH-UHFFFAOYSA-N
MW257.65 g/mol
LogP1.54
Rot. Bonds2

About 3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid

3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 105359970) has the molecular formula C11H9ClFNO3 and a molecular weight of 257.65 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID105359970
Molecular FormulaC11H9ClFNO3
Molecular Weight257.65 g/mol
Exact Mass257.03
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C1CC(c2ccc(F)c(Cl)c2)C(C(=O)O)N1
InChIInChI=1S/C11H9ClFNO3/c12-7-3-5(1-2-8(7)13)6-4-9(15)14-10(6)11(16)17/h1-3,6,10H,4H2,(H,14,15)(H,16,17)
InChIKeyZTYFXXACDPLJRH-UHFFFAOYSA-N
XLogP1.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid (CID 105359970) is 3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid is O=C1CC(c2ccc(F)c(Cl)c2)C(C(=O)O)N1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is ZTYFXXACDPLJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO3/c12-7-3-5(1-2-8(7)13)6-4-9(15)14-10(6)11(16)17/h1-3,6,10H,4H2,(H,14,15)(H,16,17).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid?
3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 257.65 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 105359970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).