ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate

C13H22N2O4 — CID 116537606

IUPACethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)N1CCNC(=O)C1)C(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-5-19-12(18)10(13(2,3)4)11(17)15-7-6-14-9(16)8-15/h10H,5-8H2,1-4H3,(H,14,16)
InChIKeyLPIAOKUMOPTNQE-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.17
Rot. Bonds3

About ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate

ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate (PubChem CID 116537606) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate
PubChem CID116537606
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)N1CCNC(=O)C1)C(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-5-19-12(18)10(13(2,3)4)11(17)15-7-6-14-9(16)8-15/h10H,5-8H2,1-4H3,(H,14,16)
InChIKeyLPIAOKUMOPTNQE-UHFFFAOYSA-N
XLogP0.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
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 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate (CID 116537606) is ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate is CCOC(=O)C(C(=O)N1CCNC(=O)C1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate?
The InChIKey is LPIAOKUMOPTNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-19-12(18)10(13(2,3)4)11(17)15-7-6-14-9(16)8-15/h10H,5-8H2,1-4H3,(H,14,16).
What are the key properties of ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate?
ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate has a molecular weight of 270.33 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(3-oxopiperazine-1-carbonyl)butanoate is sourced from PubChem (CID 116537606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).