ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate

C17H20N2O6 — CID 11791996

IUPACethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccco1)(NC(C)=O)C(=O)NCc1ccco1
InChIInChI=1S/C17H20N2O6/c1-3-23-16(22)17(19-12(2)20,10-13-6-4-8-24-13)15(21)18-11-14-7-5-9-25-14/h4-9H,3,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyNHEINUFLJJQKTD-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.17
Rot. Bonds8

About ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate

ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate (PubChem CID 11791996) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate
PubChem CID11791996
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Nameethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccco1)(NC(C)=O)C(=O)NCc1ccco1
InChIInChI=1S/C17H20N2O6/c1-3-23-16(22)17(19-12(2)20,10-13-6-4-8-24-13)15(21)18-11-14-7-5-9-25-14/h4-9H,3,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyNHEINUFLJJQKTD-UHFFFAOYSA-N
XLogP1.17
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
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-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate?
The IUPAC name of ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate (CID 11791996) is ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate is CCOC(=O)C(Cc1ccco1)(NC(C)=O)C(=O)NCc1ccco1.
What is the InChIKey of ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate?
The InChIKey is NHEINUFLJJQKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-3-23-16(22)17(19-12(2)20,10-13-6-4-8-24-13)15(21)18-11-14-7-5-9-25-14/h4-9H,3,10-11H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate?
ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate has a molecular weight of 348.36 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-(furan-2-ylmethyl)-3-(furan-2-ylmethylamino)-3-oxopropanoate is sourced from PubChem (CID 11791996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).