3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid

C13H15ClFNO2 — CID 64526377

IUPAC3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1ccc(Cl)c(F)c1)N1CCCC1
InChIInChI=1S/C13H15ClFNO2/c14-10-4-3-9(7-11(10)15)12(8-13(17)18)16-5-1-2-6-16/h3-4,7,12H,1-2,5-6,8H2,(H,17,18)
InChIKeyUKDBZIOPCLHSEE-UHFFFAOYSA-N
MW271.72 g/mol
LogP3.09
Rot. Bonds4

About 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid

3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid (PubChem CID 64526377) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
PubChem CID64526377
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)CC(c1ccc(Cl)c(F)c1)N1CCCC1
InChIInChI=1S/C13H15ClFNO2/c14-10-4-3-9(7-11(10)15)12(8-13(17)18)16-5-1-2-6-16/h3-4,7,12H,1-2,5-6,8H2,(H,17,18)
InChIKeyUKDBZIOPCLHSEE-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid (CID 64526377) is 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid is O=C(O)CC(c1ccc(Cl)c(F)c1)N1CCCC1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
The InChIKey is UKDBZIOPCLHSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-10-4-3-9(7-11(10)15)12(8-13(17)18)16-5-1-2-6-16/h3-4,7,12H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid?
3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid has a molecular weight of 271.72 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 64526377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).