tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate

C13H22N2O5 — CID 4935497

IUPACtert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-5-19-10(16)8-9-11(17)14-6-7-15(9)12(18)20-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,17)
InChIKeyNJHZZPIDXJKZKV-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.68
Rot. Bonds3

About tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate

tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate (PubChem CID 4935497) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
PubChem CID4935497
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Nametert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-5-19-10(16)8-9-11(17)14-6-7-15(9)12(18)20-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,17)
InChIKeyNJHZZPIDXJKZKV-UHFFFAOYSA-N
XLogP0.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate (CID 4935497) is tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate is CCOC(=O)CC1C(=O)NCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate?
The InChIKey is NJHZZPIDXJKZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-5-19-10(16)8-9-11(17)14-6-7-15(9)12(18)20-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,17).
What are the key properties of tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate?
tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 4935497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).