methyl 3-oxopiperazine-2-carboxylate

C6H10N2O3 — CID 45099483

IUPACmethyl 3-oxopiperazine-2-carboxylate
SMILESCOC(=O)C1NCCNC1=O
InChIInChI=1S/C6H10N2O3/c1-11-6(10)4-5(9)8-3-2-7-4/h4,7H,2-3H2,1H3,(H,8,9)
InChIKeyCOCNAGDUHUJERU-UHFFFAOYSA-N
MW158.16 g/mol
LogP-1.75
Rot. Bonds1

About methyl 3-oxopiperazine-2-carboxylate

methyl 3-oxopiperazine-2-carboxylate (PubChem CID 45099483) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is methyl 3-oxopiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxopiperazine-2-carboxylate
PubChem CID45099483
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Namemethyl 3-oxopiperazine-2-carboxylate
SMILESCOC(=O)C1NCCNC1=O
InChIInChI=1S/C6H10N2O3/c1-11-6(10)4-5(9)8-3-2-7-4/h4,7H,2-3H2,1H3,(H,8,9)
InChIKeyCOCNAGDUHUJERU-UHFFFAOYSA-N
XLogP-1.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-oxopiperazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxopiperazine-2-carboxylate?
The IUPAC name of methyl 3-oxopiperazine-2-carboxylate (CID 45099483) is methyl 3-oxopiperazine-2-carboxylate.
What is the SMILES notation for methyl 3-oxopiperazine-2-carboxylate?
The canonical SMILES for methyl 3-oxopiperazine-2-carboxylate is COC(=O)C1NCCNC1=O.
What is the InChIKey of methyl 3-oxopiperazine-2-carboxylate?
The InChIKey is COCNAGDUHUJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3/c1-11-6(10)4-5(9)8-3-2-7-4/h4,7H,2-3H2,1H3,(H,8,9).
What are the key properties of methyl 3-oxopiperazine-2-carboxylate?
methyl 3-oxopiperazine-2-carboxylate has a molecular weight of 158.16 g/mol, XLogP of -1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxopiperazine-2-carboxylate is sourced from PubChem (CID 45099483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).