3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid

C15H20FNO3 — CID 142348233

IUPAC3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2CCCC2C)cc1F
InChIInChI=1S/C15H20FNO3/c1-10-4-3-7-17(10)13(9-15(18)19)11-5-6-14(20-2)12(16)8-11/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyJCSBQJHEDCFOHR-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.83
Rot. Bonds5

About 3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid

3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid (PubChem CID 142348233) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid
PubChem CID142348233
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2CCCC2C)cc1F
InChIInChI=1S/C15H20FNO3/c1-10-4-3-7-17(10)13(9-15(18)19)11-5-6-14(20-2)12(16)8-11/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyJCSBQJHEDCFOHR-UHFFFAOYSA-N
XLogP2.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid (CID 142348233) is 3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid is COc1ccc(C(CC(=O)O)N2CCCC2C)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid?
The InChIKey is JCSBQJHEDCFOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10-4-3-7-17(10)13(9-15(18)19)11-5-6-14(20-2)12(16)8-11/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid?
3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-3-(2-methylpyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 142348233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).