4-oxo-4-(1H-pyrrol-3-yl)butanoic acid

C8H9NO3 — CID 10749596

IUPAC4-oxo-4-(1H-pyrrol-3-yl)butanoic acid
SMILESO=C(O)CCC(=O)c1cc[nH]c1
InChIInChI=1S/C8H9NO3/c10-7(1-2-8(11)12)6-3-4-9-5-6/h3-5,9H,1-2H2,(H,11,12)
InChIKeyWNCUQGLDUHKGLY-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.06
Rot. Bonds4

About 4-oxo-4-(1H-pyrrol-3-yl)butanoic acid

4-oxo-4-(1H-pyrrol-3-yl)butanoic acid (PubChem CID 10749596) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-oxo-4-(1H-pyrrol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1H-pyrrol-3-yl)butanoic acid
PubChem CID10749596
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-oxo-4-(1H-pyrrol-3-yl)butanoic acid
SMILESO=C(O)CCC(=O)c1cc[nH]c1
InChIInChI=1S/C8H9NO3/c10-7(1-2-8(11)12)6-3-4-9-5-6/h3-5,9H,1-2H2,(H,11,12)
InChIKeyWNCUQGLDUHKGLY-UHFFFAOYSA-N
XLogP1.06
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 146221
4-(3-Pyrrolyl)butyric acid
CID 255668
1-Hexanone, 1-(1H-pyrrol-3-yl)-
CID 10997396
1-(1H-Pyrrol-3-yl)octan-1-one
CID 14510076
1-(1H-Pyrrol-3-yl)octadecan-1-one
CID 15710295
1-(1H-Pyrrol-3-yl)dodecan-1-one
CID 19086480
3-Benzoylpyrrolylacetic acid
CID 86174561
6-(Pyrrol-3-yl) hexanoic acid
CID 95436091
4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 91004082
4-[2-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 91160515
4-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 91388161
4-[5-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 91448296

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1H-pyrrol-3-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(1H-pyrrol-3-yl)butanoic acid (CID 10749596) is 4-oxo-4-(1H-pyrrol-3-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1H-pyrrol-3-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(1H-pyrrol-3-yl)butanoic acid is O=C(O)CCC(=O)c1cc[nH]c1.
What is the InChIKey of 4-oxo-4-(1H-pyrrol-3-yl)butanoic acid?
The InChIKey is WNCUQGLDUHKGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-7(1-2-8(11)12)6-3-4-9-5-6/h3-5,9H,1-2H2,(H,11,12).
What are the key properties of 4-oxo-4-(1H-pyrrol-3-yl)butanoic acid?
4-oxo-4-(1H-pyrrol-3-yl)butanoic acid has a molecular weight of 167.16 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1H-pyrrol-3-yl)butanoic acid is sourced from PubChem (CID 10749596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).