methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate

C14H13FN2O5 — CID 91366629

IUPACmethyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)c(C#N)c1)OC
InChIInChI=1S/C14H13FN2O5/c1-21-14(20)12(18)6-13(19)17(22-2)8-9-3-4-11(15)10(5-9)7-16/h3-5H,6,8H2,1-2H3
InChIKeyCFPBNEVPODWIEP-UHFFFAOYSA-N
MW308.27 g/mol
LogP0.72
Rot. Bonds6

About methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate

methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate (PubChem CID 91366629) has the molecular formula C14H13FN2O5 and a molecular weight of 308.27 g/mol. Its IUPAC name is methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate
PubChem CID91366629
Molecular FormulaC14H13FN2O5
Molecular Weight308.27 g/mol
Exact Mass308.08
IUPAC Namemethyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)c(C#N)c1)OC
InChIInChI=1S/C14H13FN2O5/c1-21-14(20)12(18)6-13(19)17(22-2)8-9-3-4-11(15)10(5-9)7-16/h3-5H,6,8H2,1-2H3
InChIKeyCFPBNEVPODWIEP-UHFFFAOYSA-N
XLogP0.72
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate with MolForge

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Related Compounds

4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid
CID 90817927
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 103758312
2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile
CID 103758430
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107882941
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
CID 107882880
2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide
CID 107781579
2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
CID 113256156
5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzonitrile
CID 103758364

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate (CID 91366629) is methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(Cc1ccc(F)c(C#N)c1)OC.
What is the InChIKey of methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate?
The InChIKey is CFPBNEVPODWIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O5/c1-21-14(20)12(18)6-13(19)17(22-2)8-9-3-4-11(15)10(5-9)7-16/h3-5H,6,8H2,1-2H3.
What are the key properties of methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate?
methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate has a molecular weight of 308.27 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyano-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoate is sourced from PubChem (CID 91366629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).