1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid

C11H17NO2 — CID 79103695

IUPAC1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid
SMILESCC(C)(C)CCn1ccc(C(=O)O)c1
InChIInChI=1S/C11H17NO2/c1-11(2,3)5-7-12-6-4-9(8-12)10(13)14/h4,6,8H,5,7H2,1-3H3,(H,13,14)
InChIKeyMJHZITVBRSOUCD-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.62
Rot. Bonds3

About 1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid

1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid (PubChem CID 79103695) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid
PubChem CID79103695
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid
SMILESCC(C)(C)CCn1ccc(C(=O)O)c1
InChIInChI=1S/C11H17NO2/c1-11(2,3)5-7-12-6-4-9(8-12)10(13)14/h4,6,8H,5,7H2,1-3H3,(H,13,14)
InChIKeyMJHZITVBRSOUCD-UHFFFAOYSA-N
XLogP2.62
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid (CID 79103695) is 1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid is CC(C)(C)CCn1ccc(C(=O)O)c1.
What is the InChIKey of 1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid?
The InChIKey is MJHZITVBRSOUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-11(2,3)5-7-12-6-4-9(8-12)10(13)14/h4,6,8H,5,7H2,1-3H3,(H,13,14).
What are the key properties of 1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid?
1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid has a molecular weight of 195.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).