1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one

C11H21NO — CID 79395929

IUPAC1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CN1CCCC1(C)C
InChIInChI=1S/C11H21NO/c1-9(2)10(13)8-12-7-5-6-11(12,3)4/h9H,5-8H2,1-4H3
InChIKeyMSIZFUWDNAPYJN-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.09
Rot. Bonds3

About 1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one

1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one (PubChem CID 79395929) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one
PubChem CID79395929
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CN1CCCC1(C)C
InChIInChI=1S/C11H21NO/c1-9(2)10(13)8-12-7-5-6-11(12,3)4/h9H,5-8H2,1-4H3
InChIKeyMSIZFUWDNAPYJN-UHFFFAOYSA-N
XLogP2.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one (CID 79395929) is 1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one is CC(C)C(=O)CN1CCCC1(C)C.
What is the InChIKey of 1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one?
The InChIKey is MSIZFUWDNAPYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-9(2)10(13)8-12-7-5-6-11(12,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one?
1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one has a molecular weight of 183.29 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-2-one is sourced from PubChem (CID 79395929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).