3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid

C13H15F2NO2 — CID 64528925

IUPAC3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1c(F)cccc1F)N1CCCC1
InChIInChI=1S/C13H15F2NO2/c14-9-4-3-5-10(15)13(9)11(8-12(17)18)16-6-1-2-7-16/h3-5,11H,1-2,6-8H2,(H,17,18)
InChIKeyGDICDNDTZYECQQ-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.58
Rot. Bonds4

About 3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid

3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid (PubChem CID 64528925) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
PubChem CID64528925
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1c(F)cccc1F)N1CCCC1
InChIInChI=1S/C13H15F2NO2/c14-9-4-3-5-10(15)13(9)11(8-12(17)18)16-6-1-2-7-16/h3-5,11H,1-2,6-8H2,(H,17,18)
InChIKeyGDICDNDTZYECQQ-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid (CID 64528925) is 3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid is O=C(O)CC(c1c(F)cccc1F)N1CCCC1.
What is the InChIKey of 3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
The InChIKey is GDICDNDTZYECQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-9-4-3-5-10(15)13(9)11(8-12(17)18)16-6-1-2-7-16/h3-5,11H,1-2,6-8H2,(H,17,18).
What are the key properties of 3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid has a molecular weight of 255.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 64528925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).