3-methyl-3-pyrrol-1-ylbutanoic acid

C9H13NO2 — CID 2761125

IUPAC3-methyl-3-pyrrol-1-ylbutanoic acid
SMILESCC(C)(CC(=O)O)n1cccc1
InChIInChI=1S/C9H13NO2/c1-9(2,7-8(11)12)10-5-3-4-6-10/h3-6H,7H2,1-2H3,(H,11,12)
InChIKeyFVUKITSPMXBMLI-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.70
Rot. Bonds3

About 3-methyl-3-pyrrol-1-ylbutanoic acid

3-methyl-3-pyrrol-1-ylbutanoic acid (PubChem CID 2761125) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-methyl-3-pyrrol-1-ylbutanoic acid.

Molecular Properties

Compound Name3-methyl-3-pyrrol-1-ylbutanoic acid
PubChem CID2761125
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-methyl-3-pyrrol-1-ylbutanoic acid
SMILESCC(C)(CC(=O)O)n1cccc1
InChIInChI=1S/C9H13NO2/c1-9(2,7-8(11)12)10-5-3-4-6-10/h3-6H,7H2,1-2H3,(H,11,12)
InChIKeyFVUKITSPMXBMLI-UHFFFAOYSA-N
XLogP1.70
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-3-pyrrol-1-ylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-pyrrol-1-ylbutanoic acid?
The IUPAC name of 3-methyl-3-pyrrol-1-ylbutanoic acid (CID 2761125) is 3-methyl-3-pyrrol-1-ylbutanoic acid.
What is the SMILES notation for 3-methyl-3-pyrrol-1-ylbutanoic acid?
The canonical SMILES for 3-methyl-3-pyrrol-1-ylbutanoic acid is CC(C)(CC(=O)O)n1cccc1.
What is the InChIKey of 3-methyl-3-pyrrol-1-ylbutanoic acid?
The InChIKey is FVUKITSPMXBMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9(2,7-8(11)12)10-5-3-4-6-10/h3-6H,7H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-3-pyrrol-1-ylbutanoic acid?
3-methyl-3-pyrrol-1-ylbutanoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-pyrrol-1-ylbutanoic acid is sourced from PubChem (CID 2761125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).