2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid

C10H15NO2 — CID 83817011

IUPAC2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid
SMILESCC(C)(C)c1cc(CC(=O)O)c[nH]1
InChIInChI=1S/C10H15NO2/c1-10(2,3)8-4-7(6-11-8)5-9(12)13/h4,6,11H,5H2,1-3H3,(H,12,13)
InChIKeyRYUJIPIYLKZQQS-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.94
Rot. Bonds2

About 2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid

2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid (PubChem CID 83817011) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid
PubChem CID83817011
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid
SMILESCC(C)(C)c1cc(CC(=O)O)c[nH]1
InChIInChI=1S/C10H15NO2/c1-10(2,3)8-4-7(6-11-8)5-9(12)13/h4,6,11H,5H2,1-3H3,(H,12,13)
InChIKeyRYUJIPIYLKZQQS-UHFFFAOYSA-N
XLogP1.94
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid?
The IUPAC name of 2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid (CID 83817011) is 2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid?
The canonical SMILES for 2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid is CC(C)(C)c1cc(CC(=O)O)c[nH]1.
What is the InChIKey of 2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid?
The InChIKey is RYUJIPIYLKZQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2,3)8-4-7(6-11-8)5-9(12)13/h4,6,11H,5H2,1-3H3,(H,12,13).
What are the key properties of 2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid?
2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid has a molecular weight of 181.23 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1H-pyrrol-3-yl)acetic acid is sourced from PubChem (CID 83817011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).