1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid

C11H18N2O4 — CID 80549154

IUPAC1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid
SMILESCCOC(=O)/C=C/CN1CCNCC1C(=O)O
InChIInChI=1S/C11H18N2O4/c1-2-17-10(14)4-3-6-13-7-5-12-8-9(13)11(15)16/h3-4,9,12H,2,5-8H2,1H3,(H,15,16)/b4-3+
InChIKeyXQOYWGKODYQCBC-ONEGZZNKSA-N
MW242.27 g/mol
LogP-0.54
Rot. Bonds5

About 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid

1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid (PubChem CID 80549154) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid
PubChem CID80549154
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid
SMILESCCOC(=O)/C=C/CN1CCNCC1C(=O)O
InChIInChI=1S/C11H18N2O4/c1-2-17-10(14)4-3-6-13-7-5-12-8-9(13)11(15)16/h3-4,9,12H,2,5-8H2,1H3,(H,15,16)/b4-3+
InChIKeyXQOYWGKODYQCBC-ONEGZZNKSA-N
XLogP-0.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid (CID 80549154) is 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid is CCOC(=O)/C=C/CN1CCNCC1C(=O)O.
What is the InChIKey of 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid?
The InChIKey is XQOYWGKODYQCBC-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-2-17-10(14)4-3-6-13-7-5-12-8-9(13)11(15)16/h3-4,9,12H,2,5-8H2,1H3,(H,15,16)/b4-3+.
What are the key properties of 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid?
1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 80549154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).