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

C13H15FN2O4 — CID 102658026

IUPAC2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2cccc(F)c2C(N)=O)C1
InChIInChI=1S/C13H15FN2O4/c1-13(20-5-10(17)18)6-16(7-13)9-4-2-3-8(14)11(9)12(15)19/h2-4H,5-7H2,1H3,(H2,15,19)(H,17,18)
InChIKeyFLRBAYLYJGARSC-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.60
Rot. Bonds5

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

2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658026) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658026
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2cccc(F)c2C(N)=O)C1
InChIInChI=1S/C13H15FN2O4/c1-13(20-5-10(17)18)6-16(7-13)9-4-2-3-8(14)11(9)12(15)19/h2-4H,5-7H2,1H3,(H2,15,19)(H,17,18)
InChIKeyFLRBAYLYJGARSC-UHFFFAOYSA-N
XLogP0.60
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658026) is 2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(c2cccc(F)c2C(N)=O)C1.
What is the InChIKey of 2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is FLRBAYLYJGARSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-13(20-5-10(17)18)6-16(7-13)9-4-2-3-8(14)11(9)12(15)19/h2-4H,5-7H2,1H3,(H2,15,19)(H,17,18).
What are the key properties of 2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 282.27 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-carbamoyl-3-fluorophenyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).