ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate

C12H21NO4 — CID 63898681

IUPACethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCOC(C)(C)C1
InChIInChI=1S/C12H21NO4/c1-4-16-11(15)7-10(14)8-13-5-6-17-12(2,3)9-13/h4-9H2,1-3H3
InChIKeyHTLMHYZWUNTLNN-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.62
Rot. Bonds5

About ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate

ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate (PubChem CID 63898681) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate
PubChem CID63898681
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCOC(C)(C)C1
InChIInChI=1S/C12H21NO4/c1-4-16-11(15)7-10(14)8-13-5-6-17-12(2,3)9-13/h4-9H2,1-3H3
InChIKeyHTLMHYZWUNTLNN-UHFFFAOYSA-N
XLogP0.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
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-dimethylmorpholin-4-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate (CID 63898681) is ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCOC(C)(C)C1.
What is the InChIKey of ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate?
The InChIKey is HTLMHYZWUNTLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-16-11(15)7-10(14)8-13-5-6-17-12(2,3)9-13/h4-9H2,1-3H3.
What are the key properties of ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate?
ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate has a molecular weight of 243.30 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 63898681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).