2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid

C11H13FN2O5S — CID 102657845

IUPAC2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(S(=O)(=O)c2cncc(F)c2)C1
InChIInChI=1S/C11H13FN2O5S/c1-11(19-5-10(15)16)6-14(7-11)20(17,18)9-2-8(12)3-13-4-9/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyOCZFAWDUUDMFJV-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.08
Rot. Bonds5

About 2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657845) has the molecular formula C11H13FN2O5S and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657845
Molecular FormulaC11H13FN2O5S
Molecular Weight304.30 g/mol
Exact Mass304.05
IUPAC Name2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(S(=O)(=O)c2cncc(F)c2)C1
InChIInChI=1S/C11H13FN2O5S/c1-11(19-5-10(15)16)6-14(7-11)20(17,18)9-2-8(12)3-13-4-9/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyOCZFAWDUUDMFJV-UHFFFAOYSA-N
XLogP0.08
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102657845) is 2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(S(=O)(=O)c2cncc(F)c2)C1.
What is the InChIKey of 2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is OCZFAWDUUDMFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5S/c1-11(19-5-10(15)16)6-14(7-11)20(17,18)9-2-8(12)3-13-4-9/h2-4H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 304.30 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).