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

C16H17N3O2 — CID 110103100

IUPAC3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2c2cnccn2)c1
InChIInChI=1S/C16H17N3O2/c20-16(21)13-4-1-3-12(9-13)11-19-8-2-5-15(19)14-10-17-6-7-18-14/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,20,21)
InChIKeyISJYTADVKPOOPG-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.51
Rot. Bonds4

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

3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 110103100) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID110103100
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2c2cnccn2)c1
InChIInChI=1S/C16H17N3O2/c20-16(21)13-4-1-3-12(9-13)11-19-8-2-5-15(19)14-10-17-6-7-18-14/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,20,21)
InChIKeyISJYTADVKPOOPG-UHFFFAOYSA-N
XLogP2.51
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 124946594
2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]pyrazine
CID 73440222
2-[1-[(3,5-difluorophenyl)methyl]pyrrolidin-2-yl]pyrazine
CID 110103097
2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 124941885
2-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]pyrazine
CID 124971747
2-[(2R)-1-[(3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 95714571
3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122029033
3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 124965532
2-[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyridine
CID 95841459
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
5-[(2S)-1-benzylpyrrolidin-2-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 97071015
N,N-dimethyl-2-[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]acetamide
CID 95841666

Frequently Asked Questions

What is the IUPAC name of 3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid (CID 110103100) is 3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC2c2cnccn2)c1.
What is the InChIKey of 3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is ISJYTADVKPOOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-16(21)13-4-1-3-12(9-13)11-19-8-2-5-15(19)14-10-17-6-7-18-14/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,20,21).
What are the key properties of 3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 110103100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).