ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate

C11H18N2O4 — CID 63897377

IUPACethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCNC(=O)C1C
InChIInChI=1S/C11H18N2O4/c1-3-17-10(15)6-9(14)7-13-5-4-12-11(16)8(13)2/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyQFLOKMCXOSKWJG-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.67
Rot. Bonds5

About ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate

ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate (PubChem CID 63897377) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate
PubChem CID63897377
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nameethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCNC(=O)C1C
InChIInChI=1S/C11H18N2O4/c1-3-17-10(15)6-9(14)7-13-5-4-12-11(16)8(13)2/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyQFLOKMCXOSKWJG-UHFFFAOYSA-N
XLogP-0.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-3-oxopiperazin-1-yl)acetohydrazide
CID 63607560
2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide
CID 63596493
ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate
CID 63897376
3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid
CID 77006338
3-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]piperazin-2-one
CID 63607695
N-(2-amino-4-methylphenyl)-2-(2-methyl-3-oxopiperazin-1-yl)acetamide
CID 63596286
4-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpiperazin-2-one
CID 63607166
ethyl 4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3-oxobutanoate
CID 114513604
2-methyl-3-(2-methyl-3-oxopiperazin-1-yl)propanehydrazide
CID 63606023
N-(3-aminophenyl)-2-(2-methyl-3-oxopiperazin-1-yl)acetamide
CID 63596455
ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
CID 60723053
4-(3-aminopropyl)-3-methylpiperazin-2-one
CID 63594919

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate (CID 63897377) is ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCNC(=O)C1C.
What is the InChIKey of ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate?
The InChIKey is QFLOKMCXOSKWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-3-17-10(15)6-9(14)7-13-5-4-12-11(16)8(13)2/h8H,3-7H2,1-2H3,(H,12,16).
What are the key properties of ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate?
ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate has a molecular weight of 242.27 g/mol, XLogP of -0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-3-oxopiperazin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 63897377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).