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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Related Compounds

2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid
CID 165441235
2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid
CID 82083381
2-propan-2-yl-5-(4-propylphenyl)-1H-pyrrole-3-carboxylic acid
CID 82093271
2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
4-amino-5-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 82413397
5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
CID 84664446
(5-tert-butyl-3-nitro-1H-pyrrol-2-yl)methanediol
CID 22946467
6-methyl-2-oxo-4-propan-2-yl-1H-pyridine-3-carboxylic acid
CID 15641805
2-butan-2-yl-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
CID 90041042
4-bromo-5-propan-2-yl-1H-imidazole-2-carboxylic acid
CID 82378027
4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid
CID 67395946
5-methyl-3-propan-2-ylphthalic acid
CID 121008576

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).