3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid

C13H9F2NO3 — CID 168501979

IUPAC3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid
SMILESC#CC1CC(=O)N(c2ccc(F)c(C(=O)O)c2F)C1
InChIInChI=1S/C13H9F2NO3/c1-2-7-5-10(17)16(6-7)9-4-3-8(14)11(12(9)15)13(18)19/h1,3-4,7H,5-6H2,(H,18,19)
InChIKeyLEMGWIZXWYEXCG-UHFFFAOYSA-N
MW265.21 g/mol
LogP1.65
Rot. Bonds2

About 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid

3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid (PubChem CID 168501979) has the molecular formula C13H9F2NO3 and a molecular weight of 265.21 g/mol. Its IUPAC name is 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid
PubChem CID168501979
Molecular FormulaC13H9F2NO3
Molecular Weight265.21 g/mol
Exact Mass265.06
IUPAC Name3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid
SMILESC#CC1CC(=O)N(c2ccc(F)c(C(=O)O)c2F)C1
InChIInChI=1S/C13H9F2NO3/c1-2-7-5-10(17)16(6-7)9-4-3-8(14)11(12(9)15)13(18)19/h1,3-4,7H,5-6H2,(H,18,19)
InChIKeyLEMGWIZXWYEXCG-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694468
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502360
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(5-chloro-2-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502101
1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691584
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168501973
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid?
The IUPAC name of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid (CID 168501979) is 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid?
The canonical SMILES for 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid is C#CC1CC(=O)N(c2ccc(F)c(C(=O)O)c2F)C1.
What is the InChIKey of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid?
The InChIKey is LEMGWIZXWYEXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO3/c1-2-7-5-10(17)16(6-7)9-4-3-8(14)11(12(9)15)13(18)19/h1,3-4,7H,5-6H2,(H,18,19).
What are the key properties of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid?
3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid has a molecular weight of 265.21 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 168501979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).