ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate

C13H20NO4+ — CID 948709

IUPACethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C[N+]2(C)CCOCC2)o1
InChIInChI=1S/C13H20NO4/c1-3-17-13(15)12-5-4-11(18-12)10-14(2)6-8-16-9-7-14/h4-5H,3,6-10H2,1-2H3/q+1
InChIKeyRBZLFKVTWYVUHV-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.43
Rot. Bonds4

About ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate

ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate (PubChem CID 948709) has the molecular formula C13H20NO4+ and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate
PubChem CID948709
Molecular FormulaC13H20NO4+
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Nameethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C[N+]2(C)CCOCC2)o1
InChIInChI=1S/C13H20NO4/c1-3-17-13(15)12-5-4-11(18-12)10-14(2)6-8-16-9-7-14/h4-5H,3,6-10H2,1-2H3/q+1
InChIKeyRBZLFKVTWYVUHV-UHFFFAOYSA-N
XLogP1.43
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083
ethyl 5-[[[amino(morpholin-4-yl)methylidene]amino]methyl]furan-2-carboxylate
CID 111859583
ethyl 5-prop-2-enylfuran-2-carboxylate
CID 15418368
3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium
CID 22299463
ethyl 5-[[4-(methoxymethyl)phenoxy]methyl]furan-2-carboxylate
CID 10017085
2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide
CID 45127728
ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
CID 71976282
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
ethyl 5-[(2-methoxyethylamino)methyl]furan-2-carboxylate
CID 115904417
ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane
CID 126477205
zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride
CID 57349193
ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate
CID 155804899

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate (CID 948709) is ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate is CCOC(=O)c1ccc(C[N+]2(C)CCOCC2)o1.
What is the InChIKey of ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate?
The InChIKey is RBZLFKVTWYVUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO4/c1-3-17-13(15)12-5-4-11(18-12)10-14(2)6-8-16-9-7-14/h4-5H,3,6-10H2,1-2H3/q+1.
What are the key properties of ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate?
ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate has a molecular weight of 254.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 948709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).