1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione

C12H22N2O2 — CID 81463828

IUPAC1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C12H22N2O2/c1-9-7-14(8-11(9)13(3)4)12(16)6-5-10(2)15/h9,11H,5-8H2,1-4H3
InChIKeyJVIFXRVQDCCDEO-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.76
Rot. Bonds4

About 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione

1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione (PubChem CID 81463828) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione
PubChem CID81463828
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C12H22N2O2/c1-9-7-14(8-11(9)13(3)4)12(16)6-5-10(2)15/h9,11H,5-8H2,1-4H3
InChIKeyJVIFXRVQDCCDEO-UHFFFAOYSA-N
XLogP0.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione 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-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione (CID 81463828) is 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CC(C)C(N(C)C)C1.
What is the InChIKey of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione?
The InChIKey is JVIFXRVQDCCDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9-7-14(8-11(9)13(3)4)12(16)6-5-10(2)15/h9,11H,5-8H2,1-4H3.
What are the key properties of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione?
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione has a molecular weight of 226.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 81463828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).