diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate

C19H24FNO6 — CID 67440741

IUPACdiethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate
SMILESC=CCOc1cc(CC(NC(C)=O)(C(=O)OCC)C(=O)OCC)ccc1F
InChIInChI=1S/C19H24FNO6/c1-5-10-27-16-11-14(8-9-15(16)20)12-19(21-13(4)22,17(23)25-6-2)18(24)26-7-3/h5,8-9,11H,1,6-7,10,12H2,2-4H3,(H,21,22)
InChIKeyHGBDFZRPSBWNTE-UHFFFAOYSA-N
MW381.40 g/mol
LogP1.93
Rot. Bonds10

About diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate

diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate (PubChem CID 67440741) has the molecular formula C19H24FNO6 and a molecular weight of 381.40 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate
PubChem CID67440741
Molecular FormulaC19H24FNO6
Molecular Weight381.40 g/mol
Exact Mass381.16
IUPAC Namediethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate
SMILESC=CCOc1cc(CC(NC(C)=O)(C(=O)OCC)C(=O)OCC)ccc1F
InChIInChI=1S/C19H24FNO6/c1-5-10-27-16-11-14(8-9-15(16)20)12-19(21-13(4)22,17(23)25-6-2)18(24)26-7-3/h5,8-9,11H,1,6-7,10,12H2,2-4H3,(H,21,22)
InChIKeyHGBDFZRPSBWNTE-UHFFFAOYSA-N
XLogP1.93
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate (CID 67440741) is diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate is C=CCOc1cc(CC(NC(C)=O)(C(=O)OCC)C(=O)OCC)ccc1F.
What is the InChIKey of diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate?
The InChIKey is HGBDFZRPSBWNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO6/c1-5-10-27-16-11-14(8-9-15(16)20)12-19(21-13(4)22,17(23)25-6-2)18(24)26-7-3/h5,8-9,11H,1,6-7,10,12H2,2-4H3,(H,21,22).
What are the key properties of diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate?
diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate has a molecular weight of 381.40 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 67440741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).