1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

C11H8ClF2NO3 — CID 168691584

IUPAC1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(F)c(Cl)c2F)C1
InChIInChI=1S/C11H8ClF2NO3/c12-9-6(13)1-2-7(10(9)14)15-4-5(11(17)18)3-8(15)16/h1-2,5H,3-4H2,(H,17,18)
InChIKeyIGILWBUAAROWOY-UHFFFAOYSA-N
MW275.64 g/mol
LogP2.06
Rot. Bonds2

About 1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691584) has the molecular formula C11H8ClF2NO3 and a molecular weight of 275.64 g/mol. Its IUPAC name is 1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691584
Molecular FormulaC11H8ClF2NO3
Molecular Weight275.64 g/mol
Exact Mass275.02
IUPAC Name1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(F)c(Cl)c2F)C1
InChIInChI=1S/C11H8ClF2NO3/c12-9-6(13)1-2-7(10(9)14)15-4-5(11(17)18)3-8(15)16/h1-2,5H,3-4H2,(H,17,18)
InChIKeyIGILWBUAAROWOY-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.64
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2,4-difluorophenyl)-4-hydroxypyrrolidin-2-one
CID 168703206
1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691853
1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 81262940
1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691682
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-(2-amino-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691859
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
1-(2-acetamido-5-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690527
2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694468
N-(3-chloro-4-fluorophenyl)-5-oxo-1-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 113192169
1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690536
1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691708

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691584) is 1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc(F)c(Cl)c2F)C1.
What is the InChIKey of 1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IGILWBUAAROWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NO3/c12-9-6(13)1-2-7(10(9)14)15-4-5(11(17)18)3-8(15)16/h1-2,5H,3-4H2,(H,17,18).
What are the key properties of 1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 275.64 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 1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).