1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid

C14H21NO3 — CID 82985303

IUPAC1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid
SMILESCCCC(CCC)C(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C14H21NO3/c1-4-6-10(7-5-2)13(16)11-8-12(14(17)18)15(3)9-11/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyTWJFWKRWLIZIDW-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.12
Rot. Bonds7

About 1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid

1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid (PubChem CID 82985303) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid
PubChem CID82985303
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid
SMILESCCCC(CCC)C(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C14H21NO3/c1-4-6-10(7-5-2)13(16)11-8-12(14(17)18)15(3)9-11/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyTWJFWKRWLIZIDW-UHFFFAOYSA-N
XLogP3.12
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 65218762
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
1-methyl-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrole-2-carboxylic acid
CID 66478199
4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
CID 171713576
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 93252336
4-[(1R)-1-hydroxyethyl]-1-methylpyrrole-2-carboxylic acid
CID 82758942
4-(3,5-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340367
1-methyl-4-(3,4,5-trifluorobenzoyl)pyrrole-2-carboxylic acid
CID 63187503
methyl 4-(2-propylpentanoyl)benzoate
CID 146011083
4-fluoro-1-methylpyrrole-2-carboxylic acid
CID 84648823
4-(2,6-dimethoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43162043
2-propyl-1-pyrimidin-5-ylpentan-1-one
CID 114965876

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid (CID 82985303) is 1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid is CCCC(CCC)C(=O)c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid?
The InChIKey is TWJFWKRWLIZIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-6-10(7-5-2)13(16)11-8-12(14(17)18)15(3)9-11/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid?
1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-propylpentanoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 82985303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).