3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid

C14H16F3NO2 — CID 58466094

IUPAC3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)11-2-1-3-12(8-11)18-7-6-10(9-18)4-5-13(19)20/h1-3,8,10H,4-7,9H2,(H,19,20)
InChIKeyOVMYOBKWBLDEBG-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.40
Rot. Bonds4

About 3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid

3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 58466094) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid
PubChem CID58466094
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)11-2-1-3-12(8-11)18-7-6-10(9-18)4-5-13(19)20/h1-3,8,10H,4-7,9H2,(H,19,20)
InChIKeyOVMYOBKWBLDEBG-UHFFFAOYSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid (CID 58466094) is 3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid is O=C(O)CCC1CCN(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is OVMYOBKWBLDEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)11-2-1-3-12(8-11)18-7-6-10(9-18)4-5-13(19)20/h1-3,8,10H,4-7,9H2,(H,19,20).
What are the key properties of 3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 287.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 58466094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).