methyl 2,2-dimorpholin-4-yl-3-oxobutanoate

C13H22N2O5 — CID 674156

IUPACmethyl 2,2-dimorpholin-4-yl-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C13H22N2O5/c1-11(16)13(12(17)18-2,14-3-7-19-8-4-14)15-5-9-20-10-6-15/h3-10H2,1-2H3
InChIKeyXEFJQKQRQHJQEZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.89
Rot. Bonds4

About methyl 2,2-dimorpholin-4-yl-3-oxobutanoate

methyl 2,2-dimorpholin-4-yl-3-oxobutanoate (PubChem CID 674156) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 2,2-dimorpholin-4-yl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2,2-dimorpholin-4-yl-3-oxobutanoate
PubChem CID674156
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namemethyl 2,2-dimorpholin-4-yl-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C13H22N2O5/c1-11(16)13(12(17)18-2,14-3-7-19-8-4-14)15-5-9-20-10-6-15/h3-10H2,1-2H3
InChIKeyXEFJQKQRQHJQEZ-UHFFFAOYSA-N
XLogP-0.89
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2,2-dimorpholin-4-yl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl morpholine-4-carboxylate
CID 12575354
ethyl 2-methyl-2-morpholin-4-ylpropanoate
CID 13022015
N,2-dimethyl-2-morpholin-4-ylpropanamide
CID 59526666
N-hydroxy-2-methyl-2-morpholin-4-ylpropanamide
CID 127000284
2-methyl-2-morpholin-4-ylpropanoyl iodide
CID 155067930
2-methyl-2-morpholin-4-ylpropanoate
CID 25219445
methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate
CID 79620916
3-methoxy-2-methyl-2-morpholin-4-ylpropanoic acid
CID 62534902
methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate
CID 56695645
4-methoxy-2,4-dimethyl-2-morpholin-4-ylpentanoic acid
CID 43803216
(E)-N,4-dimethyl-4-morpholin-4-ylpent-2-enamide
CID 122512010
(2,4-dimethyl-4-morpholin-4-ylpentan-2-yl) acetate
CID 143503686

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimorpholin-4-yl-3-oxobutanoate?
The IUPAC name of methyl 2,2-dimorpholin-4-yl-3-oxobutanoate (CID 674156) is methyl 2,2-dimorpholin-4-yl-3-oxobutanoate.
What is the SMILES notation for methyl 2,2-dimorpholin-4-yl-3-oxobutanoate?
The canonical SMILES for methyl 2,2-dimorpholin-4-yl-3-oxobutanoate is COC(=O)C(C(C)=O)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of methyl 2,2-dimorpholin-4-yl-3-oxobutanoate?
The InChIKey is XEFJQKQRQHJQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-11(16)13(12(17)18-2,14-3-7-19-8-4-14)15-5-9-20-10-6-15/h3-10H2,1-2H3.
What are the key properties of methyl 2,2-dimorpholin-4-yl-3-oxobutanoate?
methyl 2,2-dimorpholin-4-yl-3-oxobutanoate has a molecular weight of 286.33 g/mol, XLogP of -0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimorpholin-4-yl-3-oxobutanoate is sourced from PubChem (CID 674156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).