1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid

C13H21NO3 — CID 84756015

IUPAC1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid
SMILESCCC(CC)c1c(C(=O)O)ccn1CCCO
InChIInChI=1S/C13H21NO3/c1-3-10(4-2)12-11(13(16)17)6-8-14(12)7-5-9-15/h6,8,10,15H,3-5,7,9H2,1-2H3,(H,16,17)
InChIKeyUOTSXQTZEGPOIY-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.47
Rot. Bonds7

About 1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid

1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid (PubChem CID 84756015) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid
PubChem CID84756015
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid
SMILESCCC(CC)c1c(C(=O)O)ccn1CCCO
InChIInChI=1S/C13H21NO3/c1-3-10(4-2)12-11(13(16)17)6-8-14(12)7-5-9-15/h6,8,10,15H,3-5,7,9H2,1-2H3,(H,16,17)
InChIKeyUOTSXQTZEGPOIY-UHFFFAOYSA-N
XLogP2.47
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid
CID 84756020
1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid
CID 84755993
1-(3-hydroxypropyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755900
1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756081
2-methyl-1-pentylpyrrole-3-carboxylic acid
CID 84618035
1-(3-hydroxypropyl)-2-oxopyridine-3-carboxylic acid
CID 22498647
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050
1-(3-hydroxypropyl)-2-(phenoxymethyl)pyrrole-3-carboxylic acid
CID 84756236
1-(5-hydroxypentyl)-3-methylpyrrole-2-carboxylic acid
CID 102604662
2-(1-carboxy-2-oxobutyl)-1-methylpyrrole-3-carboxylic acid
CID 175115762
1-(4-amino-4-oxobutyl)-2-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 84755912
methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate
CID 134285297

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid (CID 84756015) is 1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid is CCC(CC)c1c(C(=O)O)ccn1CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid?
The InChIKey is UOTSXQTZEGPOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-10(4-2)12-11(13(16)17)6-8-14(12)7-5-9-15/h6,8,10,15H,3-5,7,9H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid?
1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 84756015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).