5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid

C16H19NO2 — CID 133197557

IUPAC5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid
SMILESCCC(C)n1c(Cc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C16H19NO2/c1-3-12(2)17-14(9-10-15(17)16(18)19)11-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,18,19)
InChIKeyWQZNREGAOOPQAB-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.75
Rot. Bonds5

About 5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid

5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid (PubChem CID 133197557) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid
PubChem CID133197557
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid
SMILESCCC(C)n1c(Cc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C16H19NO2/c1-3-12(2)17-14(9-10-15(17)16(18)19)11-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,18,19)
InChIKeyWQZNREGAOOPQAB-UHFFFAOYSA-N
XLogP3.75
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid (CID 133197557) is 5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid is CCC(C)n1c(Cc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is WQZNREGAOOPQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-12(2)17-14(9-10-15(17)16(18)19)11-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,18,19).
What are the key properties of 5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid?
5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 133197557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).