2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid

C14H18FNO3S — CID 102659227

IUPAC2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(CCSc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO3S/c1-14(19-8-13(17)18)9-16(10-14)6-7-20-12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3,(H,17,18)
InChIKeyPUUMGQZPZGLHJR-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.09
Rot. Bonds7

About 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659227) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659227
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(CCSc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO3S/c1-14(19-8-13(17)18)9-16(10-14)6-7-20-12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3,(H,17,18)
InChIKeyPUUMGQZPZGLHJR-UHFFFAOYSA-N
XLogP2.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102659227) is 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(CCSc2ccc(F)cc2)C1.
What is the InChIKey of 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is PUUMGQZPZGLHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-14(19-8-13(17)18)9-16(10-14)6-7-20-12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3,(H,17,18).
What are the key properties of 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 299.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).