3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid

C18H19N3O4 — CID 110120276

IUPAC3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
SMILESCOCC(=O)N1CCCC1c1cncc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H19N3O4/c1-25-11-17(22)21-7-3-6-16(21)15-10-19-9-14(20-15)12-4-2-5-13(8-12)18(23)24/h2,4-5,8-10,16H,3,6-7,11H2,1H3,(H,23,24)
InChIKeyUPRWPLGBYAPYLM-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.15
Rot. Bonds5

About 3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid

3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid (PubChem CID 110120276) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
PubChem CID110120276
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
SMILESCOCC(=O)N1CCCC1c1cncc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H19N3O4/c1-25-11-17(22)21-7-3-6-16(21)15-10-19-9-14(20-15)12-4-2-5-13(8-12)18(23)24/h2,4-5,8-10,16H,3,6-7,11H2,1H3,(H,23,24)
InChIKeyUPRWPLGBYAPYLM-UHFFFAOYSA-N
XLogP2.15
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(6-chloropyrazin-2-yl)pyrrolidin-1-yl]-2-methoxyethanone
CID 125021298
1-[(2R)-2-(6-chloropyrazin-2-yl)pyrrolidin-1-yl]-2-methoxyethanone
CID 125021297
1-[(2R)-2-[6-(2-ethylpyrazol-3-yl)pyrazin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 125000897
3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
CID 175660609
1-[2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110265611
3-[6-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120354
3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid
CID 110120260
1-[2-(6-benzyl-2-pyridinyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 110254541
2-methoxy-1-[2-[6-(2-propan-2-ylpyrazol-3-yl)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110101896
1-[(2R)-2-(6-pyridin-3-ylpyrazin-2-yl)piperidin-1-yl]ethanone
CID 95826518
1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 127246927
3-[6-[1-(dimethylsulfamoyl)piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 110120298

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid (CID 110120276) is 3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid is COCC(=O)N1CCCC1c1cncc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
The InChIKey is UPRWPLGBYAPYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-25-11-17(22)21-7-3-6-16(21)15-10-19-9-14(20-15)12-4-2-5-13(8-12)18(23)24/h2,4-5,8-10,16H,3,6-7,11H2,1H3,(H,23,24).
What are the key properties of 3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid?
3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid has a molecular weight of 341.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(2-methoxyacetyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 110120276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).