3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid

C13H15F2NO2 — CID 106534415

IUPAC3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1cc(F)cc(F)c1)N1CCCC1
InChIInChI=1S/C13H15F2NO2/c14-10-5-9(6-11(15)7-10)12(8-13(17)18)16-3-1-2-4-16/h5-7,12H,1-4,8H2,(H,17,18)
InChIKeyRASCEHXICQYHTO-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.58
Rot. Bonds4

About 3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid

3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid (PubChem CID 106534415) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
PubChem CID106534415
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1cc(F)cc(F)c1)N1CCCC1
InChIInChI=1S/C13H15F2NO2/c14-10-5-9(6-11(15)7-10)12(8-13(17)18)16-3-1-2-4-16/h5-7,12H,1-4,8H2,(H,17,18)
InChIKeyRASCEHXICQYHTO-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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Related Compounds

(3R)-3-(4-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 94690411
3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81440678
3-(2-bromo-5-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 114078048
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 81160650
3-(2,5-difluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527801
2-(3,5-difluorophenyl)-2-piperidin-1-ylethanamine
CID 106528476
2-(3,5-difluorophenyl)-2-pyrrolidin-1-ylacetic acid
CID 106531817
3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528925
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid
CID 64526745
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513
3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid
CID 64528307

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid (CID 106534415) is 3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid is O=C(O)CC(c1cc(F)cc(F)c1)N1CCCC1.
What is the InChIKey of 3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
The InChIKey is RASCEHXICQYHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-10-5-9(6-11(15)7-10)12(8-13(17)18)16-3-1-2-4-16/h5-7,12H,1-4,8H2,(H,17,18).
What are the key properties of 3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
3-(3,5-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-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 106534415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).