ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate

C12H19N3O4 — CID 108526469

IUPACethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate
SMILESC=CCNC(=O)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H19N3O4/c1-3-5-13-10(16)11(17)14-6-8-15(9-7-14)12(18)19-4-2/h3H,1,4-9H2,2H3,(H,13,16)
InChIKeyCGVZNUHRZBQWHZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.41
Rot. Bonds3

About ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate (PubChem CID 108526469) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate
PubChem CID108526469
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate
SMILESC=CCNC(=O)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C12H19N3O4/c1-3-5-13-10(16)11(17)14-6-8-15(9-7-14)12(18)19-4-2/h3H,1,4-9H2,2H3,(H,13,16)
InChIKeyCGVZNUHRZBQWHZ-UHFFFAOYSA-N
XLogP-0.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate (CID 108526469) is ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate is C=CCNC(=O)C(=O)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate?
The InChIKey is CGVZNUHRZBQWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-5-13-10(16)11(17)14-6-8-15(9-7-14)12(18)19-4-2/h3H,1,4-9H2,2H3,(H,13,16).
What are the key properties of ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate has a molecular weight of 269.30 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-2-(prop-2-enylamino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108526469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).