2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid

C14H13NO3 — CID 168502817

IUPAC2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
SMILESC#CC1CC(=O)N(c2cccc(CC(=O)O)c2)C1
InChIInChI=1S/C14H13NO3/c1-2-10-7-13(16)15(9-10)12-5-3-4-11(6-12)8-14(17)18/h1,3-6,10H,7-9H2,(H,17,18)
InChIKeyZQWJOZPTBBVCLA-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.30
Rot. Bonds3

About 2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid

2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid (PubChem CID 168502817) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
PubChem CID168502817
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
SMILESC#CC1CC(=O)N(c2cccc(CC(=O)O)c2)C1
InChIInChI=1S/C14H13NO3/c1-2-10-7-13(16)15(9-10)12-5-3-4-11(6-12)8-14(17)18/h1,3-6,10H,7-9H2,(H,17,18)
InChIKeyZQWJOZPTBBVCLA-UHFFFAOYSA-N
XLogP1.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.30
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-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]phenyl]acetic acid
CID 168664089
1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82513214
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502803
1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502814
1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one
CID 168502773
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 65345446
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid (CID 168502817) is 2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid is C#CC1CC(=O)N(c2cccc(CC(=O)O)c2)C1.
What is the InChIKey of 2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid?
The InChIKey is ZQWJOZPTBBVCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-2-10-7-13(16)15(9-10)12-5-3-4-11(6-12)8-14(17)18/h1,3-6,10H,7-9H2,(H,17,18).
What are the key properties of 2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid?
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid has a molecular weight of 243.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 168502817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).