1-tert-butylpyrrole-3-carboxylic acid

C9H13NO2 — CID 50875681

IUPAC1-tert-butylpyrrole-3-carboxylic acid
SMILESCC(C)(C)n1ccc(C(=O)O)c1
InChIInChI=1S/C9H13NO2/c1-9(2,3)10-5-4-7(6-10)8(11)12/h4-6H,1-3H3,(H,11,12)
InChIKeyKGTRRTBGDRLPPF-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.94
Rot. Bonds1

About 1-tert-butylpyrrole-3-carboxylic acid

1-tert-butylpyrrole-3-carboxylic acid (PubChem CID 50875681) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-tert-butylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butylpyrrole-3-carboxylic acid
PubChem CID50875681
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-tert-butylpyrrole-3-carboxylic acid
SMILESCC(C)(C)n1ccc(C(=O)O)c1
InChIInChI=1S/C9H13NO2/c1-9(2,3)10-5-4-7(6-10)8(11)12/h4-6H,1-3H3,(H,11,12)
InChIKeyKGTRRTBGDRLPPF-UHFFFAOYSA-N
XLogP1.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyrrole-3-carboxylic acid?
The IUPAC name of 1-tert-butylpyrrole-3-carboxylic acid (CID 50875681) is 1-tert-butylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-tert-butylpyrrole-3-carboxylic acid is CC(C)(C)n1ccc(C(=O)O)c1.
What is the InChIKey of 1-tert-butylpyrrole-3-carboxylic acid?
The InChIKey is KGTRRTBGDRLPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9(2,3)10-5-4-7(6-10)8(11)12/h4-6H,1-3H3,(H,11,12).
What are the key properties of 1-tert-butylpyrrole-3-carboxylic acid?
1-tert-butylpyrrole-3-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyrrole-3-carboxylic acid is sourced from PubChem (CID 50875681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).