1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one

C12H21NO2 — CID 115275541

IUPAC1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one
SMILESCC(C)(C)CC(=O)N1CC(=O)CC1(C)C
InChIInChI=1S/C12H21NO2/c1-11(2,3)7-10(15)13-8-9(14)6-12(13,4)5/h6-8H2,1-5H3
InChIKeyYFKPRKTUUFYBJY-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.00
Rot. Bonds1

About 1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one

1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one (PubChem CID 115275541) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one
PubChem CID115275541
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one
SMILESCC(C)(C)CC(=O)N1CC(=O)CC1(C)C
InChIInChI=1S/C12H21NO2/c1-11(2,3)7-10(15)13-8-9(14)6-12(13,4)5/h6-8H2,1-5H3
InChIKeyYFKPRKTUUFYBJY-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one (CID 115275541) is 1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one is CC(C)(C)CC(=O)N1CC(=O)CC1(C)C.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one?
The InChIKey is YFKPRKTUUFYBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-11(2,3)7-10(15)13-8-9(14)6-12(13,4)5/h6-8H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one?
1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one has a molecular weight of 211.30 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one is sourced from PubChem (CID 115275541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).