1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate

C10H14FNO5 — CID 142283847

IUPAC1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate
SMILESC/C=C/C(=O)N(C)C(C(=O)OF)C(=O)OCC
InChIInChI=1S/C10H14FNO5/c1-4-6-7(13)12(3)8(10(15)17-11)9(14)16-5-2/h4,6,8H,5H2,1-3H3/b6-4+
InChIKeyKWFNBJRZYUOSEM-GQCTYLIASA-N
MW247.22 g/mol
LogP0.38
Rot. Bonds5

About 1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate

1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate (PubChem CID 142283847) has the molecular formula C10H14FNO5 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate
PubChem CID142283847
Molecular FormulaC10H14FNO5
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate
SMILESC/C=C/C(=O)N(C)C(C(=O)OF)C(=O)OCC
InChIInChI=1S/C10H14FNO5/c1-4-6-7(13)12(3)8(10(15)17-11)9(14)16-5-2/h4,6,8H,5H2,1-3H3/b6-4+
InChIKeyKWFNBJRZYUOSEM-GQCTYLIASA-N
XLogP0.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate (CID 142283847) is 1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate is C/C=C/C(=O)N(C)C(C(=O)OF)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate?
The InChIKey is KWFNBJRZYUOSEM-GQCTYLIASA-N. The full InChI is InChI=1S/C10H14FNO5/c1-4-6-7(13)12(3)8(10(15)17-11)9(14)16-5-2/h4,6,8H,5H2,1-3H3/b6-4+.
What are the key properties of 1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate?
1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate has a molecular weight of 247.22 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate is sourced from PubChem (CID 142283847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).