4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one

C13H25NO — CID 66108109

IUPAC4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCCC(C)C1(C)CC(=O)NC1CC(C)C
InChIInChI=1S/C13H25NO/c1-6-10(4)13(5)8-12(15)14-11(13)7-9(2)3/h9-11H,6-8H2,1-5H3,(H,14,15)
InChIKeyWWSHBPJSSIIERF-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.97
Rot. Bonds4

About 4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one

4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 66108109) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one
PubChem CID66108109
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCCC(C)C1(C)CC(=O)NC1CC(C)C
InChIInChI=1S/C13H25NO/c1-6-10(4)13(5)8-12(15)14-11(13)7-9(2)3/h9-11H,6-8H2,1-5H3,(H,14,15)
InChIKeyWWSHBPJSSIIERF-UHFFFAOYSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of 4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one (CID 66108109) is 4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for 4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one is CCC(C)C1(C)CC(=O)NC1CC(C)C.
What is the InChIKey of 4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is WWSHBPJSSIIERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-6-10(4)13(5)8-12(15)14-11(13)7-9(2)3/h9-11H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one?
4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 211.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 66108109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).