3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid

C13H15ClFNO2 — CID 82134465

IUPAC3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)C(Cc1ccc(F)c(Cl)c1)N1CCCC1
InChIInChI=1S/C13H15ClFNO2/c14-10-7-9(3-4-11(10)15)8-12(13(17)18)16-5-1-2-6-16/h3-4,7,12H,1-2,5-6,8H2,(H,17,18)
InChIKeySMQDXYHMDSRLCY-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.57
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid

3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 82134465) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
PubChem CID82134465
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESO=C(O)C(Cc1ccc(F)c(Cl)c1)N1CCCC1
InChIInChI=1S/C13H15ClFNO2/c14-10-7-9(3-4-11(10)15)8-12(13(17)18)16-5-1-2-6-16/h3-4,7,12H,1-2,5-6,8H2,(H,17,18)
InChIKeySMQDXYHMDSRLCY-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82086532
(2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid
CID 100552666
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 94695695
3-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)propanoic acid
CID 103038733
3-(3,4-dichlorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241517
3-(4-methoxyphenyl)-2-piperidin-1-ylpropanoic acid
CID 82091210
1-(3-chloro-4-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-ol
CID 103039633
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 81160650
(2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid
CID 100553874
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol
CID 103039636
1-(3-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-ol
CID 103039644

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid (CID 82134465) is 3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid is O=C(O)C(Cc1ccc(F)c(Cl)c1)N1CCCC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is SMQDXYHMDSRLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-10-7-9(3-4-11(10)15)8-12(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-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 271.72 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 82134465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).