methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate

C13H14FNO4 — CID 90686241

IUPACmethyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H14FNO4/c1-15(8-9-3-5-10(14)6-4-9)12(17)7-11(16)13(18)19-2/h3-6H,7-8H2,1-2H3
InChIKeyHSZUHVPZVPAKMB-UHFFFAOYSA-N
MW267.26 g/mol
LogP0.92
Rot. Bonds5

About methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate

methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate (PubChem CID 90686241) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate
PubChem CID90686241
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Namemethyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H14FNO4/c1-15(8-9-3-5-10(14)6-4-9)12(17)7-11(16)13(18)19-2/h3-6H,7-8H2,1-2H3
InChIKeyHSZUHVPZVPAKMB-UHFFFAOYSA-N
XLogP0.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
Ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate
CID 219271
3-[(3,4-Difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid
CID 75383614
Methyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate
CID 219262
4-[Methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
CID 504885
N,N-Dibenzyl-2-oxo-succinamic acid
CID 504938
N-Benzyl-2-oxo-N-phenethyl-succinamic acid
CID 504939
4-[Benzyl(isopentyl)amino]-2,4-dioxo-butanoic acid
CID 504943
tert-Butyl 4-[benzyl(3-phenylpropyl)amino]-2,4-dioxobutanoate
CID 505547
Tert-butyl 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoate
CID 505548
tert-butyl 4-[benzyl-[(E)-cinnamyl]amino]-2,4-dioxo-butanoate
CID 6478557

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate (CID 90686241) is methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(C)Cc1ccc(F)cc1.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate?
The InChIKey is HSZUHVPZVPAKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-15(8-9-3-5-10(14)6-4-9)12(17)7-11(16)13(18)19-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate?
methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate has a molecular weight of 267.26 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoate is sourced from PubChem (CID 90686241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).