1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one

C11H17NO — CID 175632000

IUPAC1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one
SMILESC=C1CCC(=C)N1CC(=O)C(C)C
InChIInChI=1S/C11H17NO/c1-8(2)11(13)7-12-9(3)5-6-10(12)4/h8H,3-7H2,1-2H3
InChIKeyCOXQUPOYJFSEBR-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.33
Rot. Bonds3

About 1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one

1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one (PubChem CID 175632000) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one
PubChem CID175632000
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one
SMILESC=C1CCC(=C)N1CC(=O)C(C)C
InChIInChI=1S/C11H17NO/c1-8(2)11(13)7-12-9(3)5-6-10(12)4/h8H,3-7H2,1-2H3
InChIKeyCOXQUPOYJFSEBR-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one (CID 175632000) is 1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one is C=C1CCC(=C)N1CC(=O)C(C)C.
What is the InChIKey of 1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one?
The InChIKey is COXQUPOYJFSEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8(2)11(13)7-12-9(3)5-6-10(12)4/h8H,3-7H2,1-2H3.
What are the key properties of 1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one?
1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one has a molecular weight of 179.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one is sourced from PubChem (CID 175632000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).