diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate

C14H19NO6 — CID 14797106

IUPACdiethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1ccoc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C14H19NO6/c1-4-20-12(17)14(15-10(3)16,13(18)21-5-2)8-11-6-7-19-9-11/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyMZXIVROVVZNSBU-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.82
Rot. Bonds7

About diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate

diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate (PubChem CID 14797106) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate
PubChem CID14797106
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Namediethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1ccoc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C14H19NO6/c1-4-20-12(17)14(15-10(3)16,13(18)21-5-2)8-11-6-7-19-9-11/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyMZXIVROVVZNSBU-UHFFFAOYSA-N
XLogP0.82
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
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 diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate (CID 14797106) is diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate is CCOC(=O)C(Cc1ccoc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate?
The InChIKey is MZXIVROVVZNSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-4-20-12(17)14(15-10(3)16,13(18)21-5-2)8-11-6-7-19-9-11/h6-7,9H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate?
diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate has a molecular weight of 297.31 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(furan-3-ylmethyl)propanedioate is sourced from PubChem (CID 14797106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).