2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid

C13H19F2NO4 — CID 102657372

IUPAC2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H19F2NO4/c1-12(20-6-10(17)18)7-16(8-12)11(19)9-2-4-13(14,15)5-3-9/h9H,2-8H2,1H3,(H,17,18)
InChIKeyFILXSZNXGWRBKY-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.51
Rot. Bonds4

About 2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657372) has the molecular formula C13H19F2NO4 and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657372
Molecular FormulaC13H19F2NO4
Molecular Weight291.29 g/mol
Exact Mass291.13
IUPAC Name2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H19F2NO4/c1-12(20-6-10(17)18)7-16(8-12)11(19)9-2-4-13(14,15)5-3-9/h9H,2-8H2,1H3,(H,17,18)
InChIKeyFILXSZNXGWRBKY-UHFFFAOYSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate
CID 71887970
4-(4,4-Difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid
CID 81930217
2-[2-[(4,4-Difluorocyclohexanecarbonyl)amino]ethoxy]acetic acid
CID 81930410
[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate
CID 94872750
[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate
CID 97015703
4-(3,3-Difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid
CID 114226171
(6R)-4-(4,4-difluorocyclohexanecarbonyl)-6-methylmorpholine-2-carboxylic acid
CID 120536295
2-[1-(3-Cyclohexylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657091
2-[1-(4-Cyclohexylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657121
2-[1-(Bicyclo[3.1.0]hexane-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657150
2-[1-(Cycloheptanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657218
2-[1-(2-Cyclopentylacetyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657235

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102657372) is 2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of 2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is FILXSZNXGWRBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-12(20-6-10(17)18)7-16(8-12)11(19)9-2-4-13(14,15)5-3-9/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 291.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4-difluorocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).