2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid

C9H12F3NO5 — CID 102657697

IUPAC2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO5/c1-8(18-2-6(14)15)3-13(4-8)7(16)17-5-9(10,11)12/h2-5H2,1H3,(H,14,15)
InChIKeyRPMCCYOGOVLPNB-UHFFFAOYSA-N
MW271.19 g/mol
LogP0.86
Rot. Bonds4

About 2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102657697) has the molecular formula C9H12F3NO5 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid
PubChem CID102657697
Molecular FormulaC9H12F3NO5
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO5/c1-8(18-2-6(14)15)3-13(4-8)7(16)17-5-9(10,11)12/h2-5H2,1H3,(H,14,15)
InChIKeyRPMCCYOGOVLPNB-UHFFFAOYSA-N
XLogP0.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid (CID 102657697) is 2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is RPMCCYOGOVLPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5/c1-8(18-2-6(14)15)3-13(4-8)7(16)17-5-9(10,11)12/h2-5H2,1H3,(H,14,15).
What are the key properties of 2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 271.19 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(2,2,2-trifluoroethoxycarbonyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).