3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid

C10H15NO3 — CID 20607466

IUPAC3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid
SMILESCC1=C(C)C(=O)N(C(C)CC(=O)O)C1
InChIInChI=1S/C10H15NO3/c1-6-5-11(10(14)8(6)3)7(2)4-9(12)13/h7H,4-5H2,1-3H3,(H,12,13)
InChIKeyJOSZWGSULOEJCV-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.03
Rot. Bonds3

About 3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid

3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid (PubChem CID 20607466) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid
PubChem CID20607466
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid
SMILESCC1=C(C)C(=O)N(C(C)CC(=O)O)C1
InChIInChI=1S/C10H15NO3/c1-6-5-11(10(14)8(6)3)7(2)4-9(12)13/h7H,4-5H2,1-3H3,(H,12,13)
InChIKeyJOSZWGSULOEJCV-UHFFFAOYSA-N
XLogP1.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid?
The IUPAC name of 3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid (CID 20607466) is 3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid.
What is the SMILES notation for 3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid?
The canonical SMILES for 3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid is CC1=C(C)C(=O)N(C(C)CC(=O)O)C1.
What is the InChIKey of 3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid?
The InChIKey is JOSZWGSULOEJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6-5-11(10(14)8(6)3)7(2)4-9(12)13/h7H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid?
3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid has a molecular weight of 197.23 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid is sourced from PubChem (CID 20607466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).