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

C9H12F3NO4 — CID 102657306

IUPAC2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO4/c1-8(17-3-7(15)16)4-13(5-8)6(14)2-9(10,11)12/h2-5H2,1H3,(H,15,16)
InChIKeyDYQWIHLCOUVSSG-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.64
Rot. Bonds4

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

2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102657306) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid
PubChem CID102657306
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C9H12F3NO4/c1-8(17-3-7(15)16)4-13(5-8)6(14)2-9(10,11)12/h2-5H2,1H3,(H,15,16)
InChIKeyDYQWIHLCOUVSSG-UHFFFAOYSA-N
XLogP0.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-but-3-enoyl-3-methylazetidin-3-yl)oxyacetic acid
CID 102657283
2-[1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658788
2-[1-[2-(azetidin-3-yl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658206
2-[1-[3-(tert-butylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658309
2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659066
2-[3-methyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]oxyacetic acid
CID 102657711
2-[1-(7-aminoheptanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658134
2-[3-methyl-1-(3-propoxypropanoyl)azetidin-3-yl]oxyacetic acid
CID 102657646
2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658222
2-[1-(3-amino-2,2,3-trimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658238
2-[1-(1-aminocyclopentanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658307
2-[1-[2-(4-hydroxyphenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657616

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid (CID 102657306) is 2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is DYQWIHLCOUVSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-8(17-3-7(15)16)4-13(5-8)6(14)2-9(10,11)12/h2-5H2,1H3,(H,15,16).
What are the key properties of 2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 255.19 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).