diethyl 2-piperazin-1-ylpropanedioate

C11H20N2O4 — CID 67021685

IUPACdiethyl 2-piperazin-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1CCNCC1
InChIInChI=1S/C11H20N2O4/c1-3-16-10(14)9(11(15)17-4-2)13-7-5-12-6-8-13/h9,12H,3-8H2,1-2H3
InChIKeyBLGYXVBHTLMGNZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP-0.61
Rot. Bonds5

About diethyl 2-piperazin-1-ylpropanedioate

diethyl 2-piperazin-1-ylpropanedioate (PubChem CID 67021685) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is diethyl 2-piperazin-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-piperazin-1-ylpropanedioate
PubChem CID67021685
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Namediethyl 2-piperazin-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1CCNCC1
InChIInChI=1S/C11H20N2O4/c1-3-16-10(14)9(11(15)17-4-2)13-7-5-12-6-8-13/h9,12H,3-8H2,1-2H3
InChIKeyBLGYXVBHTLMGNZ-UHFFFAOYSA-N
XLogP-0.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-piperazin-1-ylpropanedioate?
The IUPAC name of diethyl 2-piperazin-1-ylpropanedioate (CID 67021685) is diethyl 2-piperazin-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-piperazin-1-ylpropanedioate?
The canonical SMILES for diethyl 2-piperazin-1-ylpropanedioate is CCOC(=O)C(C(=O)OCC)N1CCNCC1.
What is the InChIKey of diethyl 2-piperazin-1-ylpropanedioate?
The InChIKey is BLGYXVBHTLMGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-3-16-10(14)9(11(15)17-4-2)13-7-5-12-6-8-13/h9,12H,3-8H2,1-2H3.
What are the key properties of diethyl 2-piperazin-1-ylpropanedioate?
diethyl 2-piperazin-1-ylpropanedioate has a molecular weight of 244.29 g/mol, XLogP of -0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-piperazin-1-ylpropanedioate is sourced from PubChem (CID 67021685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).