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

C17H34N2O5 — CID 143095291

IUPACtert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate;ethane
SMILESCC.CC.CCOC(=O)CC1C(=O)NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5.2C2H6/c1-5-19-10(16)8-9-11(17)14-6-7-15(9)12(18)20-13(2,3)4;2*1-2/h9H,5-8H2,1-4H3,(H,14,17);2*1-2H3
InChIKeySWEIRNHXBKOYBG-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.73
Rot. Bonds3

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

tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate;ethane (PubChem CID 143095291) has the molecular formula C17H34N2O5 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate;ethane
PubChem CID143095291
Molecular FormulaC17H34N2O5
Molecular Weight346.47 g/mol
Exact Mass346.25
IUPAC Nametert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate;ethane
SMILESCC.CC.CCOC(=O)CC1C(=O)NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5.2C2H6/c1-5-19-10(16)8-9-11(17)14-6-7-15(9)12(18)20-13(2,3)4;2*1-2/h9H,5-8H2,1-4H3,(H,14,17);2*1-2H3
InChIKeySWEIRNHXBKOYBG-UHFFFAOYSA-N
XLogP2.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.73
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;ethane?
The IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate;ethane (CID 143095291) is tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate;ethane is CC.CC.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;ethane?
The InChIKey is SWEIRNHXBKOYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5.2C2H6/c1-5-19-10(16)8-9-11(17)14-6-7-15(9)12(18)20-13(2,3)4;2*1-2/h9H,5-8H2,1-4H3,(H,14,17);2*1-2H3.
What are the key properties of tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate;ethane?
tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate;ethane has a molecular weight of 346.47 g/mol, XLogP of 2.73, 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;ethane is sourced from PubChem (CID 143095291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).