4-(5-oxo-2H-pyrrol-1-yl)butanoic acid

C8H11NO3 — CID 146637996

IUPAC4-(5-oxo-2H-pyrrol-1-yl)butanoic acid
SMILESO=C(O)CCCN1CC=CC1=O
InChIInChI=1S/C8H11NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1,3H,2,4-6H2,(H,11,12)
InChIKeyZQUCDQYIMDGJOV-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.25
Rot. Bonds4

About 4-(5-oxo-2H-pyrrol-1-yl)butanoic acid

4-(5-oxo-2H-pyrrol-1-yl)butanoic acid (PubChem CID 146637996) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-(5-oxo-2H-pyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-oxo-2H-pyrrol-1-yl)butanoic acid
PubChem CID146637996
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-(5-oxo-2H-pyrrol-1-yl)butanoic acid
SMILESO=C(O)CCCN1CC=CC1=O
InChIInChI=1S/C8H11NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1,3H,2,4-6H2,(H,11,12)
InChIKeyZQUCDQYIMDGJOV-UHFFFAOYSA-N
XLogP0.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Maleimidobutyric Acid
CID 3404904
Sodium 4-maleimidobutyrate
CID 121347902
4-(3-Methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 24873638
4-(5-Fluoro-2-oxo-1-pyridinyl)butanoic acid
CID 82147389
4-(2-Oxo-1,2-dihydropyridin-1-yl)butanoic acid
CID 12390553
3-(N,N-diallylcarbamoyl)propionic acid
CID 20525038
4-(2,5-Dioxopyrrol-1-yl)butanoate
CID 22907752
4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 24695574
4-[Methyl(prop-2-enoyl)amino]butanoic acid
CID 43151837
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylbutanoic acid
CID 70977734
4-(But-2-enoylamino)butanoic acid
CID 74313417
4-[Ethyl(prop-2-enyl)amino]-4-oxobutanoic acid
CID 84563551

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-2H-pyrrol-1-yl)butanoic acid?
The IUPAC name of 4-(5-oxo-2H-pyrrol-1-yl)butanoic acid (CID 146637996) is 4-(5-oxo-2H-pyrrol-1-yl)butanoic acid.
What is the SMILES notation for 4-(5-oxo-2H-pyrrol-1-yl)butanoic acid?
The canonical SMILES for 4-(5-oxo-2H-pyrrol-1-yl)butanoic acid is O=C(O)CCCN1CC=CC1=O.
What is the InChIKey of 4-(5-oxo-2H-pyrrol-1-yl)butanoic acid?
The InChIKey is ZQUCDQYIMDGJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1,3H,2,4-6H2,(H,11,12).
What are the key properties of 4-(5-oxo-2H-pyrrol-1-yl)butanoic acid?
4-(5-oxo-2H-pyrrol-1-yl)butanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-2H-pyrrol-1-yl)butanoic acid is sourced from PubChem (CID 146637996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).