3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid

C10H15NO2 — CID 82490705

IUPAC3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid
SMILESCn1ccc(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C10H15NO2/c1-10(2,6-9(12)13)8-4-5-11(3)7-8/h4-5,7H,6H2,1-3H3,(H,12,13)
InChIKeySMZPBKPQQONCKV-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.78
Rot. Bonds3

About 3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid

3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid (PubChem CID 82490705) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid
PubChem CID82490705
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid
SMILESCn1ccc(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C10H15NO2/c1-10(2,6-9(12)13)8-4-5-11(3)7-8/h4-5,7H,6H2,1-3H3,(H,12,13)
InChIKeySMZPBKPQQONCKV-UHFFFAOYSA-N
XLogP1.78
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid (CID 82490705) is 3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid is Cn1ccc(C(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid?
The InChIKey is SMZPBKPQQONCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2,6-9(12)13)8-4-5-11(3)7-8/h4-5,7H,6H2,1-3H3,(H,12,13).
What are the key properties of 3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid?
3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid has a molecular weight of 181.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1-methylpyrrol-3-yl)butanoic acid is sourced from PubChem (CID 82490705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).