tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate

C21H40N4O6 — CID 175813809

IUPACtert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate
SMILESCCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CN1CCNCC1
InChIInChI=1S/C13H24N2O4.C8H16N2O2/c1-5-18-11(16)10-14-6-8-15(9-7-14)12(17)19-13(2,3)4;1-2-12-8(11)7-10-5-3-9-4-6-10/h5-10H2,1-4H3;9H,2-7H2,1H3
InChIKeyXKSDUXBRKCHLLY-UHFFFAOYSA-N
MW444.57 g/mol
LogP0.56
Rot. Bonds6

About tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate

tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate (PubChem CID 175813809) has the molecular formula C21H40N4O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate
PubChem CID175813809
Molecular FormulaC21H40N4O6
Molecular Weight444.57 g/mol
Exact Mass444.29
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate
SMILESCCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CN1CCNCC1
InChIInChI=1S/C13H24N2O4.C8H16N2O2/c1-5-18-11(16)10-14-6-8-15(9-7-14)12(17)19-13(2,3)4;1-2-12-8(11)7-10-5-3-9-4-6-10/h5-10H2,1-4H3;9H,2-7H2,1H3
InChIKeyXKSDUXBRKCHLLY-UHFFFAOYSA-N
XLogP0.56
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate (CID 175813809) is tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate is CCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CN1CCNCC1.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate?
The InChIKey is XKSDUXBRKCHLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.C8H16N2O2/c1-5-18-11(16)10-14-6-8-15(9-7-14)12(17)19-13(2,3)4;1-2-12-8(11)7-10-5-3-9-4-6-10/h5-10H2,1-4H3;9H,2-7H2,1H3.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate?
tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate has a molecular weight of 444.57 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate is sourced from PubChem (CID 175813809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).