dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate

C14H15FN2O5 — CID 168566313

IUPACdimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(F)c(NC(C)=O)c1)C(=O)OC
InChIInChI=1S/C14H15FN2O5/c1-8(18)16-11-6-9(4-5-10(11)15)17-12(14(20)22-3)7-13(19)21-2/h4-7,17H,1-3H3,(H,16,18)/b12-7+
InChIKeyAUOXIHZWYRXZDJ-KPKJPENVSA-N
MW310.28 g/mol
LogP1.43
Rot. Bonds5

About dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate

dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate (PubChem CID 168566313) has the molecular formula C14H15FN2O5 and a molecular weight of 310.28 g/mol. Its IUPAC name is dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
PubChem CID168566313
Molecular FormulaC14H15FN2O5
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Namedimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(F)c(NC(C)=O)c1)C(=O)OC
InChIInChI=1S/C14H15FN2O5/c1-8(18)16-11-6-9(4-5-10(11)15)17-12(14(20)22-3)7-13(19)21-2/h4-7,17H,1-3H3,(H,16,18)/b12-7+
InChIKeyAUOXIHZWYRXZDJ-KPKJPENVSA-N
XLogP1.43
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168569555
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
CID 168570256
dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate
CID 2798723
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
CID 168567999
dimethyl (E)-2-[4-methyl-3-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567362

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate (CID 168566313) is dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(F)c(NC(C)=O)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate?
The InChIKey is AUOXIHZWYRXZDJ-KPKJPENVSA-N. The full InChI is InChI=1S/C14H15FN2O5/c1-8(18)16-11-6-9(4-5-10(11)15)17-12(14(20)22-3)7-13(19)21-2/h4-7,17H,1-3H3,(H,16,18)/b12-7+.
What are the key properties of dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate?
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate has a molecular weight of 310.28 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate is sourced from PubChem (CID 168566313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).