3-(2-acetylpyrrol-2-yl)propanoic acid

C9H11NO3 — CID 57198395

IUPAC3-(2-acetylpyrrol-2-yl)propanoic acid
SMILESCC(=O)C1(CCC(=O)O)C=CC=N1
InChIInChI=1S/C9H11NO3/c1-7(11)9(4-2-6-10-9)5-3-8(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
InChIKeyHOABTRRMQOFOKA-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.82
Rot. Bonds4

About 3-(2-acetylpyrrol-2-yl)propanoic acid

3-(2-acetylpyrrol-2-yl)propanoic acid (PubChem CID 57198395) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(2-acetylpyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-acetylpyrrol-2-yl)propanoic acid
PubChem CID57198395
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-(2-acetylpyrrol-2-yl)propanoic acid
SMILESCC(=O)C1(CCC(=O)O)C=CC=N1
InChIInChI=1S/C9H11NO3/c1-7(11)9(4-2-6-10-9)5-3-8(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
InChIKeyHOABTRRMQOFOKA-UHFFFAOYSA-N
XLogP0.82
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-acetylpyrrol-2-yl)pentanoic acid
CID 91320498
2-oxo-2-[2-(3,4,4-trifluorobut-3-enyl)pyrrol-2-yl]acetic acid
CID 57199853
2-(2-methylpyrrol-2-yl)acetic acid
CID 21188403
cyclopropyl-(2-ethylpyrrol-2-yl)methanone
CID 91177232
6-[2-[2-(2,6-dichlorophenyl)sulfanylacetyl]pyrrol-2-yl]hexanoic acid
CID 57188665
1-[2-(1-phenylpent-1-enyl)pyrrol-2-yl]ethanone
CID 57066501
2-hydroxypyrrole-2-carboxylic acid
CID 68521835
2-[2-(3-methyl-2-oxoimidazolidine-1-carbonyl)pyrrol-2-yl]acetaldehyde
CID 56991572
hexanedioic acid;propan-2-one
CID 158520683
acetamide;butanedioic acid
CID 175267619
1-[2-(1H-pyrrol-2-yl)pyrrol-2-yl]ethanone
CID 146355952
3-(azet-2-yl)propanoic acid
CID 91523625

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylpyrrol-2-yl)propanoic acid?
The IUPAC name of 3-(2-acetylpyrrol-2-yl)propanoic acid (CID 57198395) is 3-(2-acetylpyrrol-2-yl)propanoic acid.
What is the SMILES notation for 3-(2-acetylpyrrol-2-yl)propanoic acid?
The canonical SMILES for 3-(2-acetylpyrrol-2-yl)propanoic acid is CC(=O)C1(CCC(=O)O)C=CC=N1.
What is the InChIKey of 3-(2-acetylpyrrol-2-yl)propanoic acid?
The InChIKey is HOABTRRMQOFOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-7(11)9(4-2-6-10-9)5-3-8(12)13/h2,4,6H,3,5H2,1H3,(H,12,13).
What are the key properties of 3-(2-acetylpyrrol-2-yl)propanoic acid?
3-(2-acetylpyrrol-2-yl)propanoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylpyrrol-2-yl)propanoic acid is sourced from PubChem (CID 57198395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).