3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid

C12H17N3O4S — CID 66510110

IUPAC3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid
SMILESCS(=O)(=O)N1CCCC1c1cnc(CCC(=O)O)cn1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)15-6-2-3-11(15)10-8-13-9(7-14-10)4-5-12(16)17/h7-8,11H,2-6H2,1H3,(H,16,17)
InChIKeyDZUWZEQGPCPRLM-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.59
Rot. Bonds5

About 3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid

3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid (PubChem CID 66510110) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid
PubChem CID66510110
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid
SMILESCS(=O)(=O)N1CCCC1c1cnc(CCC(=O)O)cn1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)15-6-2-3-11(15)10-8-13-9(7-14-10)4-5-12(16)17/h7-8,11H,2-6H2,1H3,(H,16,17)
InChIKeyDZUWZEQGPCPRLM-UHFFFAOYSA-N
XLogP0.59
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanamide
CID 110257937
3-[5-[(3R)-1-methylpiperidin-3-yl]pyrazin-2-yl]propanoic acid
CID 95804870
3-[5-(1-methylpiperidin-4-yl)pyrazin-2-yl]propanoic acid
CID 73439559
4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid
CID 110096594
2-(1-methylsulfonylpyrrolidin-2-yl)-5-(1H-pyrazol-5-yl)pyrazine
CID 175658463
N-methyl-3-[5-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrazin-2-yl]propanamide
CID 95826583
3-[6-methyl-2-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrimidin-4-yl]propanamide
CID 95826563
3-(5-methylpyrazin-2-yl)propanoic acid
CID 82414330
3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124969408
4-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 124945130
3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 110098976
2-[[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]amino]ethanol
CID 95846391

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid (CID 66510110) is 3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid is CS(=O)(=O)N1CCCC1c1cnc(CCC(=O)O)cn1.
What is the InChIKey of 3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid?
The InChIKey is DZUWZEQGPCPRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-20(18,19)15-6-2-3-11(15)10-8-13-9(7-14-10)4-5-12(16)17/h7-8,11H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid?
3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 66510110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).