3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid

C11H16FNO2 — CID 84679676

IUPAC3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid
SMILESCC(C)(F)Cn1ccc(CCC(=O)O)c1
InChIInChI=1S/C11H16FNO2/c1-11(2,12)8-13-6-5-9(7-13)3-4-10(14)15/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyOUHWYURGOKSAFI-UHFFFAOYSA-N
MW213.25 g/mol
LogP2.25
Rot. Bonds5

About 3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid

3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid (PubChem CID 84679676) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is 3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid
PubChem CID84679676
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid
SMILESCC(C)(F)Cn1ccc(CCC(=O)O)c1
InChIInChI=1S/C11H16FNO2/c1-11(2,12)8-13-6-5-9(7-13)3-4-10(14)15/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyOUHWYURGOKSAFI-UHFFFAOYSA-N
XLogP2.25
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid (CID 84679676) is 3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid is CC(C)(F)Cn1ccc(CCC(=O)O)c1.
What is the InChIKey of 3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid?
The InChIKey is OUHWYURGOKSAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-11(2,12)8-13-6-5-9(7-13)3-4-10(14)15/h5-7H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid?
3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid has a molecular weight of 213.25 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoro-2-methylpropyl)pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 84679676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).