1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid

C13H20N2O3 — CID 84755912

IUPAC1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)ccn1CCCC(N)=O
InChIInChI=1S/C13H20N2O3/c1-9(2)8-11-10(13(17)18)5-7-15(11)6-3-4-12(14)16/h5,7,9H,3-4,6,8H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyZWOYHAFHNUTTOV-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.65
Rot. Bonds7

About 1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid

1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid (PubChem CID 84755912) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid
PubChem CID84755912
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)ccn1CCCC(N)=O
InChIInChI=1S/C13H20N2O3/c1-9(2)8-11-10(13(17)18)5-7-15(11)6-3-4-12(14)16/h5,7,9H,3-4,6,8H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyZWOYHAFHNUTTOV-UHFFFAOYSA-N
XLogP1.65
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxypropyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755900
1-ethyl-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755886
1-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755901
2-(2-methylpropyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxylic acid
CID 84755902
1-(methoxymethyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755889
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050
1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756081
1-(3-ethoxy-3-oxopropyl)-2-(methoxymethyl)pyrrole-3-carboxylic acid
CID 84756125
2-methyl-1-pentylpyrrole-3-carboxylic acid
CID 84618035
1-(2-amino-2-oxoethyl)-2-benzylpyrrole-3-carboxylic acid
CID 84756160
1-[2-(dimethylamino)ethyl]-2-ethylpyrrole-3-carboxylic acid
CID 84755783
1-(3-hydroxypropyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
CID 84756236

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid (CID 84755912) is 1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid is CC(C)Cc1c(C(=O)O)ccn1CCCC(N)=O.
What is the InChIKey of 1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid?
The InChIKey is ZWOYHAFHNUTTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)8-11-10(13(17)18)5-7-15(11)6-3-4-12(14)16/h5,7,9H,3-4,6,8H2,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid?
1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 84755912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).