ethyl 3-oxopiperazine-2-carboxylate

C7H12N2O3 — CID 54552028

IUPACethyl 3-oxopiperazine-2-carboxylate
SMILESCCOC(=O)C1NCCNC1=O
InChIInChI=1S/C7H12N2O3/c1-2-12-7(11)5-6(10)9-4-3-8-5/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyZKOISRHCVSJELS-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.36
Rot. Bonds2

About ethyl 3-oxopiperazine-2-carboxylate

ethyl 3-oxopiperazine-2-carboxylate (PubChem CID 54552028) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 3-oxopiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxopiperazine-2-carboxylate
PubChem CID54552028
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Nameethyl 3-oxopiperazine-2-carboxylate
SMILESCCOC(=O)C1NCCNC1=O
InChIInChI=1S/C7H12N2O3/c1-2-12-7(11)5-6(10)9-4-3-8-5/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyZKOISRHCVSJELS-UHFFFAOYSA-N
XLogP-1.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxopiperazine-2-carboxylate?
The IUPAC name of ethyl 3-oxopiperazine-2-carboxylate (CID 54552028) is ethyl 3-oxopiperazine-2-carboxylate.
What is the SMILES notation for ethyl 3-oxopiperazine-2-carboxylate?
The canonical SMILES for ethyl 3-oxopiperazine-2-carboxylate is CCOC(=O)C1NCCNC1=O.
What is the InChIKey of ethyl 3-oxopiperazine-2-carboxylate?
The InChIKey is ZKOISRHCVSJELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-2-12-7(11)5-6(10)9-4-3-8-5/h5,8H,2-4H2,1H3,(H,9,10).
What are the key properties of ethyl 3-oxopiperazine-2-carboxylate?
ethyl 3-oxopiperazine-2-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxopiperazine-2-carboxylate is sourced from PubChem (CID 54552028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).