(4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate

C11H20N2O4 — CID 67453870

IUPAC(4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate
SMILESCCOC(=O)CC(C)OC(=O)N1CCNCC1
InChIInChI=1S/C11H20N2O4/c1-3-16-10(14)8-9(2)17-11(15)13-6-4-12-5-7-13/h9,12H,3-8H2,1-2H3
InChIKeyAAFPFGVVPLWQPK-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.37
Rot. Bonds4

About (4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate

(4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate (PubChem CID 67453870) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate
PubChem CID67453870
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate
SMILESCCOC(=O)CC(C)OC(=O)N1CCNCC1
InChIInChI=1S/C11H20N2O4/c1-3-16-10(14)8-9(2)17-11(15)13-6-4-12-5-7-13/h9,12H,3-8H2,1-2H3
InChIKeyAAFPFGVVPLWQPK-UHFFFAOYSA-N
XLogP0.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate?
The IUPAC name of (4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate (CID 67453870) is (4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate.
What is the SMILES notation for (4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate?
The canonical SMILES for (4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate is CCOC(=O)CC(C)OC(=O)N1CCNCC1.
What is the InChIKey of (4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate?
The InChIKey is AAFPFGVVPLWQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-3-16-10(14)8-9(2)17-11(15)13-6-4-12-5-7-13/h9,12H,3-8H2,1-2H3.
What are the key properties of (4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate?
(4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutan-2-yl) piperazine-1-carboxylate is sourced from PubChem (CID 67453870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).