1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione

C9H14N2O3 — CID 79937304

IUPAC1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione
SMILESCCN1CC(=O)N(CC2CO2)CC1=O
InChIInChI=1S/C9H14N2O3/c1-2-10-4-9(13)11(5-8(10)12)3-7-6-14-7/h7H,2-6H2,1H3
InChIKeyKTHNDSCTOLSOED-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.92
Rot. Bonds3

About 1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione

1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione (PubChem CID 79937304) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione
PubChem CID79937304
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione
SMILESCCN1CC(=O)N(CC2CO2)CC1=O
InChIInChI=1S/C9H14N2O3/c1-2-10-4-9(13)11(5-8(10)12)3-7-6-14-7/h7H,2-6H2,1H3
InChIKeyKTHNDSCTOLSOED-UHFFFAOYSA-N
XLogP-0.92
TPSA53.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione (CID 79937304) is 1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione is CCN1CC(=O)N(CC2CO2)CC1=O.
What is the InChIKey of 1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione?
The InChIKey is KTHNDSCTOLSOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-10-4-9(13)11(5-8(10)12)3-7-6-14-7/h7H,2-6H2,1H3.
What are the key properties of 1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione?
1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione has a molecular weight of 198.22 g/mol, XLogP of -0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(oxiran-2-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 79937304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).