methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate

C15H26N2O4 — CID 110817886

IUPACmethyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C15H26N2O4/c1-15(2,3)11-13(19)17-9-7-16(8-10-17)12(18)5-6-14(20)21-4/h5-11H2,1-4H3
InChIKeyCSROMSMHHXZWLL-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.05
Rot. Bonds4

About methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 110817886) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID110817886
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Namemethyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C15H26N2O4/c1-15(2,3)11-13(19)17-9-7-16(8-10-17)12(18)5-6-14(20)21-4/h5-11H2,1-4H3
InChIKeyCSROMSMHHXZWLL-UHFFFAOYSA-N
XLogP1.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 113221901
1-[4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108569704
methyl 4-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817694
methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate
CID 94020551
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
1-(4-aminopiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 144808257
methyl 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110796986
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
benzene;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;ethane;methoxymethane;methylsulfonylmethane
CID 162055866
methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate
CID 54788082
methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801295
4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
CID 59072038

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate (CID 110817886) is methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is CSROMSMHHXZWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-15(2,3)11-13(19)17-9-7-16(8-10-17)12(18)5-6-14(20)21-4/h5-11H2,1-4H3.
What are the key properties of methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 298.38 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110817886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).