4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid

C13H12N2O3 — CID 168502360

IUPAC4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESC#CC1CC(=O)N(c2cc(C(=O)O)ccc2N)C1
InChIInChI=1S/C13H12N2O3/c1-2-8-5-12(16)15(7-8)11-6-9(13(17)18)3-4-10(11)14/h1,3-4,6,8H,5,7,14H2,(H,17,18)
InChIKeyMVWMZWIXJUEUFY-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.95
Rot. Bonds2

About 4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid

4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 168502360) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID168502360
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESC#CC1CC(=O)N(c2cc(C(=O)O)ccc2N)C1
InChIInChI=1S/C13H12N2O3/c1-2-8-5-12(16)15(7-8)11-6-9(13(17)18)3-4-10(11)14/h1,3-4,6,8H,5,7,14H2,(H,17,18)
InChIKeyMVWMZWIXJUEUFY-UHFFFAOYSA-N
XLogP0.95
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
CID 168500708
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
3-(4-ethynyl-2-oxopyrrolidin-1-yl)-2,6-difluorobenzoic acid
CID 168501979
2-(4-hydroxy-2-oxopyrrolidin-1-yl)terephthalic acid
CID 168703296
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168696830
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 168501757
1-(5-chloro-2-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502101
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid
CID 168660594

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid (CID 168502360) is 4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid is C#CC1CC(=O)N(c2cc(C(=O)O)ccc2N)C1.
What is the InChIKey of 4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is MVWMZWIXJUEUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-8-5-12(16)15(7-8)11-6-9(13(17)18)3-4-10(11)14/h1,3-4,6,8H,5,7,14H2,(H,17,18).
What are the key properties of 4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid?
4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 244.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168502360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).