1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid

C13H21NO3 — CID 114940692

IUPAC1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCOC(C)(C)Cn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C13H21NO3/c1-6-17-13(4,5)8-14-9(2)7-11(10(14)3)12(15)16/h7H,6,8H2,1-5H3,(H,15,16)
InChIKeyUTGSWOXGGSZKTH-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.62
Rot. Bonds5

About 1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 114940692) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID114940692
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCOC(C)(C)Cn1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C13H21NO3/c1-6-17-13(4,5)8-14-9(2)7-11(10(14)3)12(15)16/h7H,6,8H2,1-5H3,(H,15,16)
InChIKeyUTGSWOXGGSZKTH-UHFFFAOYSA-N
XLogP2.62
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid
CID 83142960
2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
CID 115566466
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylic acid
CID 106179765
1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16782594
2,5-dimethyl-1-(3-propoxypropyl)pyrrole-3-carboxylic acid
CID 82950457
1-(2-ethoxy-2-methylpropyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 114944020
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
4-[(2-ethoxy-2-methylpropyl)amino]-6-methylpyridine-3-carboxylic acid
CID 114942705
1-[3-(dimethylamino)propyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16782672
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 29037309
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 114940692) is 1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid is CCOC(C)(C)Cn1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is UTGSWOXGGSZKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-17-13(4,5)8-14-9(2)7-11(10(14)3)12(15)16/h7H,6,8H2,1-5H3,(H,15,16).
What are the key properties of 1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2-methylpropyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 114940692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).