2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid

C13H14F3NO3S — CID 143657903

IUPAC2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(Sc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)9-2-1-3-11(6-9)21-17-5-4-10(7-17)20-8-12(18)19/h1-3,6,10H,4-5,7-8H2,(H,18,19)
InChIKeyLJSLPMQUFMQYJW-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.89
Rot. Bonds5

About 2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid

2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid (PubChem CID 143657903) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid
PubChem CID143657903
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(Sc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)9-2-1-3-11(6-9)21-17-5-4-10(7-17)20-8-12(18)19/h1-3,6,10H,4-5,7-8H2,(H,18,19)
InChIKeyLJSLPMQUFMQYJW-UHFFFAOYSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-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-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid (CID 143657903) is 2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid is O=C(O)COC1CCN(Sc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid?
The InChIKey is LJSLPMQUFMQYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)9-2-1-3-11(6-9)21-17-5-4-10(7-17)20-8-12(18)19/h1-3,6,10H,4-5,7-8H2,(H,18,19).
What are the key properties of 2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid?
2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid has a molecular weight of 321.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 143657903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).