2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid

C13H21NO2 — CID 61469102

IUPAC2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid
SMILESCCC(C(C)C)n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C13H21NO2/c1-6-12(8(2)3)14-9(4)7-11(10(14)5)13(15)16/h7-8,12H,6H2,1-5H3,(H,15,16)
InChIKeyKRBKEKQFUVBACW-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.41
Rot. Bonds4

About 2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid

2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid (PubChem CID 61469102) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid
PubChem CID61469102
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid
SMILESCCC(C(C)C)n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C13H21NO2/c1-6-12(8(2)3)14-9(4)7-11(10(14)5)13(15)16/h7-8,12H,6H2,1-5H3,(H,15,16)
InChIKeyKRBKEKQFUVBACW-UHFFFAOYSA-N
XLogP3.41
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid
CID 63925287
2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114114248
2,5-dimethyl-1-(2,3,3-trimethylbutyl)pyrrole-3-carboxylic acid
CID 83142960
2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 178190492
2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid
CID 82134559
2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 113457997
1-[2-(diethylamino)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16782594
1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 62109452
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
CID 43421967
2,5-dimethyl-1-octylpyrrole-3-carboxylic acid
CID 115566466
2-chloro-1-[2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrol-3-yl]propan-1-one
CID 63927357

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid (CID 61469102) is 2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid is CCC(C(C)C)n1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid?
The InChIKey is KRBKEKQFUVBACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-6-12(8(2)3)14-9(4)7-11(10(14)5)13(15)16/h7-8,12H,6H2,1-5H3,(H,15,16).
What are the key properties of 2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid has a molecular weight of 223.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 61469102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).