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

C9H12FNO2 — CID 84660007

IUPAC3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1ccn(CCF)c1
InChIInChI=1S/C9H12FNO2/c10-4-6-11-5-3-8(7-11)1-2-9(12)13/h3,5,7H,1-2,4,6H2,(H,12,13)
InChIKeyVYEDIOKVIHNLSH-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.47
Rot. Bonds5

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

3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid (PubChem CID 84660007) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid
PubChem CID84660007
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1ccn(CCF)c1
InChIInChI=1S/C9H12FNO2/c10-4-6-11-5-3-8(7-11)1-2-9(12)13/h3,5,7H,1-2,4,6H2,(H,12,13)
InChIKeyVYEDIOKVIHNLSH-UHFFFAOYSA-N
XLogP1.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid (CID 84660007) is 3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid is O=C(O)CCc1ccn(CCF)c1.
What is the InChIKey of 3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid?
The InChIKey is VYEDIOKVIHNLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c10-4-6-11-5-3-8(7-11)1-2-9(12)13/h3,5,7H,1-2,4,6H2,(H,12,13).
What are the key properties of 3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid?
3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid has a molecular weight of 185.20 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoroethyl)pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 84660007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).