ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate

C13H22N2O4 — CID 80549153

IUPACethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate
SMILESCCOC(=O)/C=C/CN1CCNCC1C(=O)OCC
InChIInChI=1S/C13H22N2O4/c1-3-18-12(16)6-5-8-15-9-7-14-10-11(15)13(17)19-4-2/h5-6,11,14H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyOFWSJAKBXPPZAN-AATRIKPKSA-N
MW270.33 g/mol
LogP-0.06
Rot. Bonds6

About ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate

ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate (PubChem CID 80549153) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate
PubChem CID80549153
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate
SMILESCCOC(=O)/C=C/CN1CCNCC1C(=O)OCC
InChIInChI=1S/C13H22N2O4/c1-3-18-12(16)6-5-8-15-9-7-14-10-11(15)13(17)19-4-2/h5-6,11,14H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyOFWSJAKBXPPZAN-AATRIKPKSA-N
XLogP-0.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate (CID 80549153) is ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate is CCOC(=O)/C=C/CN1CCNCC1C(=O)OCC.
What is the InChIKey of ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate?
The InChIKey is OFWSJAKBXPPZAN-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-3-18-12(16)6-5-8-15-9-7-14-10-11(15)13(17)19-4-2/h5-6,11,14H,3-4,7-10H2,1-2H3/b6-5+.
What are the key properties of ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate?
ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate has a molecular weight of 270.33 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylate is sourced from PubChem (CID 80549153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).