1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid

C12H17NO4 — CID 84756081

IUPAC1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)ccn1CCCC(=O)O
InChIInChI=1S/C12H17NO4/c1-8(2)11-9(12(16)17)5-7-13(11)6-3-4-10(14)15/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMMXXSTLYJNACDO-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.17
Rot. Bonds6

About 1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid

1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 84756081) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID84756081
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)ccn1CCCC(=O)O
InChIInChI=1S/C12H17NO4/c1-8(2)11-9(12(16)17)5-7-13(11)6-3-4-10(14)15/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMMXXSTLYJNACDO-UHFFFAOYSA-N
XLogP2.17
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid
CID 84756015
1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755912
1-[(4-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756069
4-(2-methylpyrrol-1-yl)butanoic acid
CID 86172313
1-(3-hydroxypropyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755900
2-methyl-1-pentylpyrrole-3-carboxylic acid
CID 84618035
1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756083
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
5-(4-propan-2-yloxyindol-1-yl)pentanoic acid
CID 83163319
1-ethyl-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755886
4-(4-methoxyindol-1-yl)butanoic acid
CID 83162861

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid (CID 84756081) is 1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid is CC(C)c1c(C(=O)O)ccn1CCCC(=O)O.
What is the InChIKey of 1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is MMXXSTLYJNACDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(2)11-9(12(16)17)5-7-13(11)6-3-4-10(14)15/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid?
1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 84756081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).