methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate

C11H10FNO3 — CID 10561032

IUPACmethyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H10FNO3/c1-16-11(15)9(13)6-10(14)7-2-4-8(12)5-3-7/h2-6H,13H2,1H3/b9-6-
InChIKeyWTWJXYOHNFBOMQ-TWGQIWQCSA-N
MW223.20 g/mol
LogP1.02
Rot. Bonds3

About methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate

methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate (PubChem CID 10561032) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate
PubChem CID10561032
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Namemethyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(N)=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H10FNO3/c1-16-11(15)9(13)6-10(14)7-2-4-8(12)5-3-7/h2-6H,13H2,1H3/b9-6-
InChIKeyWTWJXYOHNFBOMQ-TWGQIWQCSA-N
XLogP1.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate (CID 10561032) is methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate is COC(=O)/C(N)=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The InChIKey is WTWJXYOHNFBOMQ-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-16-11(15)9(13)6-10(14)7-2-4-8(12)5-3-7/h2-6H,13H2,1H3/b9-6-.
What are the key properties of methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate?
methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate has a molecular weight of 223.20 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-4-(4-fluorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 10561032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).