5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid

C12H19NO2 — CID 165441475

IUPAC5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid
SMILESCC(C)c1[nH]c(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C12H19NO2/c1-7(2)10-8(11(14)15)6-9(13-10)12(3,4)5/h6-7,13H,1-5H3,(H,14,15)
InChIKeyBUKXUZRKHXRXGT-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.13
Rot. Bonds2

About 5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid

5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid (PubChem CID 165441475) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid
PubChem CID165441475
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid
SMILESCC(C)c1[nH]c(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C12H19NO2/c1-7(2)10-8(11(14)15)6-9(13-10)12(3,4)5/h6-7,13H,1-5H3,(H,14,15)
InChIKeyBUKXUZRKHXRXGT-UHFFFAOYSA-N
XLogP3.13
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid (CID 165441475) is 5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid is CC(C)c1[nH]c(C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The InChIKey is BUKXUZRKHXRXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-7(2)10-8(11(14)15)6-9(13-10)12(3,4)5/h6-7,13H,1-5H3,(H,14,15).
What are the key properties of 5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid?
5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 165441475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).