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

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Related Compounds

4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one
CID 81463809
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 81474906
2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone
CID 81464952
3-(dimethylamino)-N,4-dimethylpyrrolidine-1-carboxamide
CID 115690689
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 71927931
1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 96513072
2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
CID 107905567
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 172577621
4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid
CID 81475356
3-[cyclopropyl-[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]propanoic acid
CID 81474450
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821317
2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-propan-2-ylamino]acetic acid
CID 81474434

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).