methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate

C11H20N2O3 — CID 110707573

IUPACmethyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C11H20N2O3/c1-9-8-13(7-6-12(9)2)10(14)4-5-11(15)16-3/h9H,4-8H2,1-3H3
InChIKeyXWDZGYICQPPZBI-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.10
Rot. Bonds3

About methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate

methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 110707573) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate
PubChem CID110707573
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C11H20N2O3/c1-9-8-13(7-6-12(9)2)10(14)4-5-11(15)16-3/h9H,4-8H2,1-3H3
InChIKeyXWDZGYICQPPZBI-UHFFFAOYSA-N
XLogP0.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate
CID 94020551
2-(cyclopropylmethylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63633328
1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 63633329
2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 79256799
methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110796986
3-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-3-oxopropanimidamide
CID 77000498
N-(2-methoxyethyl)-3,4-dimethylpiperazine-1-carboxamide
CID 167088370
methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817886
methyl 4-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817694
methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate
CID 54788082
(E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one
CID 167185900
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate (CID 110707573) is methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(C)C(C)C1.
What is the InChIKey of methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is XWDZGYICQPPZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-9-8-13(7-6-12(9)2)10(14)4-5-11(15)16-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate?
methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 228.29 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 110707573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).