4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid

C16H17N3O2 — CID 124946594

IUPAC4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H]2c2cnccn2)cc1
InChIInChI=1S/C16H17N3O2/c20-16(21)13-5-3-12(4-6-13)11-19-9-1-2-15(19)14-10-17-7-8-18-14/h3-8,10,15H,1-2,9,11H2,(H,20,21)/t15-/m0/s1
InChIKeyBZHYEUJIGDXPAZ-HNNXBMFYSA-N
MW283.33 g/mol
LogP2.51
Rot. Bonds4

About 4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid

4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 124946594) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
PubChem CID124946594
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H]2c2cnccn2)cc1
InChIInChI=1S/C16H17N3O2/c20-16(21)13-5-3-12(4-6-13)11-19-9-1-2-15(19)14-10-17-7-8-18-14/h3-8,10,15H,1-2,9,11H2,(H,20,21)/t15-/m0/s1
InChIKeyBZHYEUJIGDXPAZ-HNNXBMFYSA-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

3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 110103100
2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]pyrazine
CID 73440222
2-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]pyrazine
CID 124971747
2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 124941885
2-[1-[(3,5-difluorophenyl)methyl]pyrrolidin-2-yl]pyrazine
CID 110103097
N,N-dimethyl-2-[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]acetamide
CID 95841666
4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 138032201
2-[(2S)-1-[(1-propylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrazine
CID 124944246
2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]pyrazine
CID 124955216
2-[(2R)-1-[(1-propylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrazine
CID 124944247
1-(2-pyrazin-2-ylpyrrolidin-1-yl)propan-1-one
CID 73439555
2-[(2R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]pyrazine
CID 124941847

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid (CID 124946594) is 4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC[C@H]2c2cnccn2)cc1.
What is the InChIKey of 4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is BZHYEUJIGDXPAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-16(21)13-5-3-12(4-6-13)11-19-9-1-2-15(19)14-10-17-7-8-18-14/h3-8,10,15H,1-2,9,11H2,(H,20,21)/t15-/m0/s1.
What are the key properties of 4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid?
4-[[(2S)-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 4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 124946594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).