2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid

C7H10F3NO4S — CID 116681731

IUPAC2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C7H10F3NO4S/c1-4(6(12)13)5-2-11(3-5)16(14,15)7(8,9)10/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyUPVKNPOPOKNSQJ-UHFFFAOYSA-N
MW261.22 g/mol
LogP0.49
Rot. Bonds3

About 2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid

2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid (PubChem CID 116681731) has the molecular formula C7H10F3NO4S and a molecular weight of 261.22 g/mol. Its IUPAC name is 2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid
PubChem CID116681731
Molecular FormulaC7H10F3NO4S
Molecular Weight261.22 g/mol
Exact Mass261.03
IUPAC Name2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C7H10F3NO4S/c1-4(6(12)13)5-2-11(3-5)16(14,15)7(8,9)10/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyUPVKNPOPOKNSQJ-UHFFFAOYSA-N
XLogP0.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic 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

4-[Difluoromethylsulfonyl(methyl)amino]butanoic acid
CID 43151883
4-[Methyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 43172920
4-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63722096
2-[1-(Difluoromethylsulfonyl)azetidin-3-yl]acetic acid
CID 64617430
2-[1-(Trifluoromethylsulfonyl)azetidin-3-yl]acetic acid
CID 64618813
2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]acetic acid
CID 83068106
(3S,4S)-4-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 105578858
2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]propanoic acid
CID 113551588
2-[1-(2,2,2-Trifluoroethylsulfamoyl)azetidin-3-yl]propanoic acid
CID 114807128
2-[1-(Difluoromethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681780
2-[1-[(3,3-Difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid
CID 146108642
2-(1-(Methylsulfonyl)azetidin-3-yl)acetic acid
CID 64618030

Frequently Asked Questions

What is the IUPAC name of 2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid (CID 116681731) is 2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid?
The InChIKey is UPVKNPOPOKNSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO4S/c1-4(6(12)13)5-2-11(3-5)16(14,15)7(8,9)10/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid?
2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid has a molecular weight of 261.22 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).