5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid

C13H21NO2S — CID 2735679

IUPAC5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid
SMILESCSCCn1c(C(C)(C)C)cc(C(=O)O)c1C
InChIInChI=1S/C13H21NO2S/c1-9-10(12(15)16)8-11(13(2,3)4)14(9)6-7-17-5/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyAUUYXQMZFYTWIL-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.16
Rot. Bonds4

About 5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid

5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid (PubChem CID 2735679) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid
PubChem CID2735679
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid
SMILESCSCCn1c(C(C)(C)C)cc(C(=O)O)c1C
InChIInChI=1S/C13H21NO2S/c1-9-10(12(15)16)8-11(13(2,3)4)14(9)6-7-17-5/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyAUUYXQMZFYTWIL-UHFFFAOYSA-N
XLogP3.16
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2776579
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
CID 736491
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740
1-(cyclopropylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16788534
2,5-Dimethyl-1-[(thiophen-2-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736309
5-(1,1-Dimethylethyl)-1-[2-[(2-hydroxyethyl)thio]ethyl]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 2735670
1-(2-methoxyethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 9549756
1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 4962666
1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 949786
2,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxylic acid
CID 7131705
3-Carboxy-1-methyl-1H-pyrrole-2-acetic acid
CID 3019432

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid (CID 2735679) is 5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid is CSCCn1c(C(C)(C)C)cc(C(=O)O)c1C.
What is the InChIKey of 5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid?
The InChIKey is AUUYXQMZFYTWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9-10(12(15)16)8-11(13(2,3)4)14(9)6-7-17-5/h8H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid?
5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid has a molecular weight of 255.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 2735679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).