ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate

C12H20N2O4 — CID 86708405

IUPACethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(N(C)CCN(C)C)OCC1=O
InChIInChI=1S/C12H20N2O4/c1-5-17-12(16)10-9(15)8-18-11(10)14(4)7-6-13(2)3/h5-8H2,1-4H3
InChIKeyVXLLXCBTMIZUTD-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.15
Rot. Bonds6

About ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate

ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate (PubChem CID 86708405) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate
PubChem CID86708405
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(N(C)CCN(C)C)OCC1=O
InChIInChI=1S/C12H20N2O4/c1-5-17-12(16)10-9(15)8-18-11(10)14(4)7-6-13(2)3/h5-8H2,1-4H3
InChIKeyVXLLXCBTMIZUTD-UHFFFAOYSA-N
XLogP-0.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate (CID 86708405) is ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(N(C)CCN(C)C)OCC1=O.
What is the InChIKey of ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate?
The InChIKey is VXLLXCBTMIZUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-5-17-12(16)10-9(15)8-18-11(10)14(4)7-6-13(2)3/h5-8H2,1-4H3.
What are the key properties of ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate?
ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate has a molecular weight of 256.30 g/mol, XLogP of -0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(dimethylamino)ethyl-methylamino]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 86708405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).