2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid

C11H17NO2 — CID 83531307

IUPAC2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C(C)(C)C)n1C
InChIInChI=1S/C11H17NO2/c1-7-6-8(10(13)14)9(12(7)5)11(2,3)4/h6H,1-5H3,(H,13,14)
InChIKeyPZCVBYOWYGTISV-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.33
Rot. Bonds1

About 2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid

2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 83531307) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid
PubChem CID83531307
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C(C)(C)C)n1C
InChIInChI=1S/C11H17NO2/c1-7-6-8(10(13)14)9(12(7)5)11(2,3)4/h6H,1-5H3,(H,13,14)
InChIKeyPZCVBYOWYGTISV-UHFFFAOYSA-N
XLogP2.33
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid (CID 83531307) is 2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C(C)(C)C)n1C.
What is the InChIKey of 2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is PZCVBYOWYGTISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-7-6-8(10(13)14)9(12(7)5)11(2,3)4/h6H,1-5H3,(H,13,14).
What are the key properties of 2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid?
2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 195.26 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 83531307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).