1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid

C13H25NO3 — CID 163655290

IUPAC1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.CCC(C)N1CCCC1=O
InChIInChI=1S/C8H15NO.C5H10O2/c1-3-7(2)9-6-4-5-8(9)10;1-3-4(2)5(6)7/h7H,3-6H2,1-2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyIPRLXJLWKNNNLP-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.52
Rot. Bonds4

About 1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid

1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid (PubChem CID 163655290) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid.

Molecular Properties

Compound Name1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid
PubChem CID163655290
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.CCC(C)N1CCCC1=O
InChIInChI=1S/C8H15NO.C5H10O2/c1-3-7(2)9-6-4-5-8(9)10;1-3-4(2)5(6)7/h7H,3-6H2,1-2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyIPRLXJLWKNNNLP-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid?
The IUPAC name of 1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid (CID 163655290) is 1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid.
What is the SMILES notation for 1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid?
The canonical SMILES for 1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid is CCC(C)C(=O)O.CCC(C)N1CCCC1=O.
What is the InChIKey of 1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid?
The InChIKey is IPRLXJLWKNNNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.C5H10O2/c1-3-7(2)9-6-4-5-8(9)10;1-3-4(2)5(6)7/h7H,3-6H2,1-2H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of 1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid?
1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylpyrrolidin-2-one;2-methylbutanoic acid is sourced from PubChem (CID 163655290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).