ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine

C13H24N2O5 — CID 158473923

IUPACethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine
SMILESCCOC(=O)C(NC(C)=O)C(C)=O.CN1CCOCC1
InChIInChI=1S/C8H13NO4.C5H11NO/c1-4-13-8(12)7(5(2)10)9-6(3)11;1-6-2-4-7-5-3-6/h7H,4H2,1-3H3,(H,9,11);2-5H2,1H3
InChIKeyHGRRHEAPNPZKKC-UHFFFAOYSA-N
MW288.34 g/mol
LogP-0.41
Rot. Bonds4

About ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine

ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine (PubChem CID 158473923) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine.

Molecular Properties

Compound Nameethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine
PubChem CID158473923
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Nameethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine
SMILESCCOC(=O)C(NC(C)=O)C(C)=O.CN1CCOCC1
InChIInChI=1S/C8H13NO4.C5H11NO/c1-4-13-8(12)7(5(2)10)9-6(3)11;1-6-2-4-7-5-3-6/h7H,4H2,1-3H3,(H,9,11);2-5H2,1H3
InChIKeyHGRRHEAPNPZKKC-UHFFFAOYSA-N
XLogP-0.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-acetamido-3-oxobutanoate;4-methylmorpholine?
The IUPAC name of ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine (CID 158473923) is ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine.
What is the SMILES notation for ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine?
The canonical SMILES for ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine is CCOC(=O)C(NC(C)=O)C(C)=O.CN1CCOCC1.
What is the InChIKey of ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine?
The InChIKey is HGRRHEAPNPZKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4.C5H11NO/c1-4-13-8(12)7(5(2)10)9-6(3)11;1-6-2-4-7-5-3-6/h7H,4H2,1-3H3,(H,9,11);2-5H2,1H3.
What are the key properties of ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine?
ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine has a molecular weight of 288.34 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-oxobutanoate;4-methylmorpholine is sourced from PubChem (CID 158473923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).