methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate

C12H19N3O3 — CID 54788082

IUPACmethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C12H19N3O3/c1-18-12(17)4-3-11(16)15-9-7-14(8-10-15)6-2-5-13/h2-4,6-10H2,1H3
InChIKeyJCFRYYBZAYCUTC-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.00
Rot. Bonds5

About methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 54788082) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID54788082
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C12H19N3O3/c1-18-12(17)4-3-11(16)15-9-7-14(8-10-15)6-2-5-13/h2-4,6-10H2,1H3
InChIKeyJCFRYYBZAYCUTC-UHFFFAOYSA-N
XLogP-0.00
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanehydrazide
CID 4740709
methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate
CID 115534236
4-(4-methylpiperazin-1-yl)-4-oxobutanenitrile;propane
CID 144883336
3-[4-[2-(cyclopropylamino)acetyl]piperazin-1-yl]propanenitrile
CID 115348021
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 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 113221901
3-[4-(3-piperidin-2-ylpropanoyl)piperazin-1-yl]propanenitrile
CID 115348003
methyl 3-(4-cyanopiperidin-1-yl)propanoate
CID 62077331
3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile
CID 115347860
3-(4-methylpiperazin-1-yl)propanenitrile;dihydrochloride
CID 3050145
methyl 2-(4-butanoylpiperazin-1-yl)acetate
CID 61238524

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate (CID 54788082) is methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(CCC#N)CC1.
What is the InChIKey of methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is JCFRYYBZAYCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-18-12(17)4-3-11(16)15-9-7-14(8-10-15)6-2-5-13/h2-4,6-10H2,1H3.
What are the key properties of methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 253.30 g/mol, XLogP of -0.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 54788082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).