ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate

C14H25N3O3 — CID 58135902

IUPACethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C14H25N3O3/c1-3-20-14(19)13(18)17-6-4-12(5-7-17)16-10-8-15(2)9-11-16/h12H,3-11H2,1-2H3
InChIKeyUFNLIYTVEHYXHY-UHFFFAOYSA-N
MW283.37 g/mol
LogP-0.21
Rot. Bonds2

About ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate

ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate (PubChem CID 58135902) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate
PubChem CID58135902
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nameethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C14H25N3O3/c1-3-20-14(19)13(18)17-6-4-12(5-7-17)16-10-8-15(2)9-11-16/h12H,3-11H2,1-2H3
InChIKeyUFNLIYTVEHYXHY-UHFFFAOYSA-N
XLogP-0.21
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate (CID 58135902) is ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is UFNLIYTVEHYXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-3-20-14(19)13(18)17-6-4-12(5-7-17)16-10-8-15(2)9-11-16/h12H,3-11H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate?
ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 283.37 g/mol, XLogP of -0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 58135902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).