3-pyrrol-1-ylbutanoic acid

C8H11NO2 — CID 12828793

IUPAC3-pyrrol-1-ylbutanoic acid
SMILESCC(CC(=O)O)n1cccc1
InChIInChI=1S/C8H11NO2/c1-7(6-8(10)11)9-4-2-3-5-9/h2-5,7H,6H2,1H3,(H,10,11)
InChIKeyXNVBCXDROBEFKR-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.52
Rot. Bonds3

About 3-pyrrol-1-ylbutanoic acid

3-pyrrol-1-ylbutanoic acid (PubChem CID 12828793) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-pyrrol-1-ylbutanoic acid.

Molecular Properties

Compound Name3-pyrrol-1-ylbutanoic acid
PubChem CID12828793
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-pyrrol-1-ylbutanoic acid
SMILESCC(CC(=O)O)n1cccc1
InChIInChI=1S/C8H11NO2/c1-7(6-8(10)11)9-4-2-3-5-9/h2-5,7H,6H2,1H3,(H,10,11)
InChIKeyXNVBCXDROBEFKR-UHFFFAOYSA-N
XLogP1.52
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrol-1-ylbutanoic acid?
The IUPAC name of 3-pyrrol-1-ylbutanoic acid (CID 12828793) is 3-pyrrol-1-ylbutanoic acid.
What is the SMILES notation for 3-pyrrol-1-ylbutanoic acid?
The canonical SMILES for 3-pyrrol-1-ylbutanoic acid is CC(CC(=O)O)n1cccc1.
What is the InChIKey of 3-pyrrol-1-ylbutanoic acid?
The InChIKey is XNVBCXDROBEFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-7(6-8(10)11)9-4-2-3-5-9/h2-5,7H,6H2,1H3,(H,10,11).
What are the key properties of 3-pyrrol-1-ylbutanoic acid?
3-pyrrol-1-ylbutanoic acid has a molecular weight of 153.18 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-ylbutanoic acid is sourced from PubChem (CID 12828793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).