2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid

C11H17NO2 — CID 19761781

IUPAC2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid
SMILESCCC(Cn1cc(C)c(C)c1)C(=O)O
InChIInChI=1S/C11H17NO2/c1-4-10(11(13)14)7-12-5-8(2)9(3)6-12/h5-6,10H,4,7H2,1-3H3,(H,13,14)
InChIKeyLHPQZCNXADQHKT-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.22
Rot. Bonds4

About 2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid

2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid (PubChem CID 19761781) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid
PubChem CID19761781
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid
SMILESCCC(Cn1cc(C)c(C)c1)C(=O)O
InChIInChI=1S/C11H17NO2/c1-4-10(11(13)14)7-12-5-8(2)9(3)6-12/h5-6,10H,4,7H2,1-3H3,(H,13,14)
InChIKeyLHPQZCNXADQHKT-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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Related Compounds

2-(1,2,4-triazol-4-ylmethyl)butanoic acid
CID 65224068
2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid
CID 19761791
2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid
CID 79885968
ethane;2-ethylbutanoic acid
CID 142229949
CID 87086045
CID 87086045
CID 123134376
CID 123134376
(2S)-2-ethylbutanedioic acid
CID 6997245
2-[(3-ethylazetidin-1-yl)methyl]butanoic acid
CID 79694603
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid
CID 69227184
2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid
CID 22910232
2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid
CID 65222157

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid?
The IUPAC name of 2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid (CID 19761781) is 2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid is CCC(Cn1cc(C)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid?
The InChIKey is LHPQZCNXADQHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-10(11(13)14)7-12-5-8(2)9(3)6-12/h5-6,10H,4,7H2,1-3H3,(H,13,14).
What are the key properties of 2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid?
2-[(3,4-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-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid is sourced from PubChem (CID 19761781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).