2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid

C13H18N2O4S — CID 116681749

IUPAC2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)CCc2ccccn2)C1
InChIInChI=1S/C13H18N2O4S/c1-10(13(16)17)11-8-15(9-11)20(18,19)7-5-12-4-2-3-6-14-12/h2-4,6,10-11H,5,7-9H2,1H3,(H,16,17)
InChIKeyWYIMYTISVNOGGB-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.61
Rot. Bonds6

About 2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid

2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid (PubChem CID 116681749) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid
PubChem CID116681749
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)CCc2ccccn2)C1
InChIInChI=1S/C13H18N2O4S/c1-10(13(16)17)11-8-15(9-11)20(18,19)7-5-12-4-2-3-6-14-12/h2-4,6,10-11H,5,7-9H2,1H3,(H,16,17)
InChIKeyWYIMYTISVNOGGB-UHFFFAOYSA-N
XLogP0.61
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid (CID 116681749) is 2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)CCc2ccccn2)C1.
What is the InChIKey of 2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid?
The InChIKey is WYIMYTISVNOGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10(13(16)17)11-8-15(9-11)20(18,19)7-5-12-4-2-3-6-14-12/h2-4,6,10-11H,5,7-9H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid?
2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).