2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid

C11H17NO2 — CID 19761791

IUPAC2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid
SMILESCCC(Cn1c(C)ccc1C)C(=O)O
InChIInChI=1S/C11H17NO2/c1-4-10(11(13)14)7-12-8(2)5-6-9(12)3/h5-6,10H,4,7H2,1-3H3,(H,13,14)
InChIKeyFHTOTJDKWNTGPY-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.22
Rot. Bonds4

About 2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid

2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid (PubChem CID 19761791) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid
PubChem CID19761791
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid
SMILESCCC(Cn1c(C)ccc1C)C(=O)O
InChIInChI=1S/C11H17NO2/c1-4-10(11(13)14)7-12-8(2)5-6-9(12)3/h5-6,10H,4,7H2,1-3H3,(H,13,14)
InChIKeyFHTOTJDKWNTGPY-UHFFFAOYSA-N
XLogP2.22
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid?
The IUPAC name of 2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid (CID 19761791) is 2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid is CCC(Cn1c(C)ccc1C)C(=O)O.
What is the InChIKey of 2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid?
The InChIKey is FHTOTJDKWNTGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-10(11(13)14)7-12-8(2)5-6-9(12)3/h5-6,10H,4,7H2,1-3H3,(H,13,14).
What are the key properties of 2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid?
2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid has a molecular weight of 195.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid is sourced from PubChem (CID 19761791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).