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

C19H21N3O4 — CID 110120228

IUPAC2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCOCC(=O)N1CCC(Cc2nccnc2-c2ccccc2C(=O)O)C1
InChIInChI=1S/C19H21N3O4/c1-26-12-17(23)22-9-6-13(11-22)10-16-18(21-8-7-20-16)14-4-2-3-5-15(14)19(24)25/h2-5,7-8,13H,6,9-12H2,1H3,(H,24,25)
InChIKeyXOODXRFIWHIDDN-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.88
Rot. Bonds6

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

2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (PubChem CID 110120228) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
PubChem CID110120228
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCOCC(=O)N1CCC(Cc2nccnc2-c2ccccc2C(=O)O)C1
InChIInChI=1S/C19H21N3O4/c1-26-12-17(23)22-9-6-13(11-22)10-16-18(21-8-7-20-16)14-4-2-3-5-15(14)19(24)25/h2-5,7-8,13H,6,9-12H2,1H3,(H,24,25)
InChIKeyXOODXRFIWHIDDN-UHFFFAOYSA-N
XLogP1.88
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125017944
2-methoxy-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone
CID 110269320
2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 125014558
2-methoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 124984345
2-methoxy-1-[3-[[5-(1H-pyrazol-5-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110101383
(E)-1-[(3S)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 124975509
1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110158999
1-[(3R)-3-[[3-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124974350
1-[(3S,4S)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97475456
1-[(3S)-3-[[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124961591
1-[3-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110102218
1-[(3R,4R)-3-benzyl-4-pyridin-3-yloxypiperidin-1-yl]-2-methoxyethanone
CID 124788609

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (CID 110120228) is 2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is COCC(=O)N1CCC(Cc2nccnc2-c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is XOODXRFIWHIDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-12-17(23)22-9-6-13(11-22)10-16-18(21-8-7-20-16)14-4-2-3-5-15(14)19(24)25/h2-5,7-8,13H,6,9-12H2,1H3,(H,24,25).
What are the key properties of 2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 110120228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).