ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate

C12H20N2O4 — CID 63897376

IUPACethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCNC(=O)C1(C)C
InChIInChI=1S/C12H20N2O4/c1-4-18-10(16)7-9(15)8-14-6-5-13-11(17)12(14,2)3/h4-8H2,1-3H3,(H,13,17)
InChIKeyYZBCCUACOZWQQK-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.28
Rot. Bonds5

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

ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate (PubChem CID 63897376) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate
PubChem CID63897376
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCNC(=O)C1(C)C
InChIInChI=1S/C12H20N2O4/c1-4-18-10(16)7-9(15)8-14-6-5-13-11(17)12(14,2)3/h4-8H2,1-3H3,(H,13,17)
InChIKeyYZBCCUACOZWQQK-UHFFFAOYSA-N
XLogP-0.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.28
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate (CID 63897376) is ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCNC(=O)C1(C)C.
What is the InChIKey of ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate?
The InChIKey is YZBCCUACOZWQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-18-10(16)7-9(15)8-14-6-5-13-11(17)12(14,2)3/h4-8H2,1-3H3,(H,13,17).
What are the key properties of ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate?
ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate has a molecular weight of 256.30 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 63897376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).