(2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid

C11H9ClFNO3 — CID 42260729

IUPAC(2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H9ClFNO3/c12-7-5-6(1-2-8(7)13)14-9(11(16)17)3-4-10(14)15/h1-2,5,9H,3-4H2,(H,16,17)/t9-/m0/s1
InChIKeyUZJZEQVNQYRRTD-VIFPVBQESA-N
MW257.65 g/mol
LogP2.06
Rot. Bonds2

About (2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 42260729) has the molecular formula C11H9ClFNO3 and a molecular weight of 257.65 g/mol. Its IUPAC name is (2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID42260729
Molecular FormulaC11H9ClFNO3
Molecular Weight257.65 g/mol
Exact Mass257.03
IUPAC Name(2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H9ClFNO3/c12-7-5-6(1-2-8(7)13)14-9(11(16)17)3-4-10(14)15/h1-2,5,9H,3-4H2,(H,16,17)/t9-/m0/s1
InChIKeyUZJZEQVNQYRRTD-VIFPVBQESA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid (CID 42260729) is (2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is UZJZEQVNQYRRTD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H9ClFNO3/c12-7-5-6(1-2-8(7)13)14-9(11(16)17)3-4-10(14)15/h1-2,5,9H,3-4H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 257.65 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 42260729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).