methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate

C15H18FNO5 — CID 90774139

IUPACmethyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate
SMILESCOCCN(Cc1ccc(F)cc1)C(=O)CC(=O)C(=O)OC
InChIInChI=1S/C15H18FNO5/c1-21-8-7-17(10-11-3-5-12(16)6-4-11)14(19)9-13(18)15(20)22-2/h3-6H,7-10H2,1-2H3
InChIKeyAJCJPPINUMKGLR-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.93
Rot. Bonds8

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

methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate (PubChem CID 90774139) has the molecular formula C15H18FNO5 and a molecular weight of 311.31 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate
PubChem CID90774139
Molecular FormulaC15H18FNO5
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Namemethyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate
SMILESCOCCN(Cc1ccc(F)cc1)C(=O)CC(=O)C(=O)OC
InChIInChI=1S/C15H18FNO5/c1-21-8-7-17(10-11-3-5-12(16)6-4-11)14(19)9-13(18)15(20)22-2/h3-6H,7-10H2,1-2H3
InChIKeyAJCJPPINUMKGLR-UHFFFAOYSA-N
XLogP0.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
N-[(4-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636060
3-[(3,4-Difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid
CID 75383614
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 4-[benzyl-[(E)-cinnamyl]amino]-2,4-dioxo-butanoate
CID 6478557
dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 11222985
Methyl 3-((benzylamino)carbonyl)-2,4-dioxopentanoate
CID 367364
N-allyl-N-(4-fluorobenzyl)-2-isopropoxyacetamide
CID 50969657
methyl (2R)-1-[(4-fluorophenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 49793952
2-[(4-Fluorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
CID 23035502
Ethyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 23326515

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate (CID 90774139) is methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate is COCCN(Cc1ccc(F)cc1)C(=O)CC(=O)C(=O)OC.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate?
The InChIKey is AJCJPPINUMKGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO5/c1-21-8-7-17(10-11-3-5-12(16)6-4-11)14(19)9-13(18)15(20)22-2/h3-6H,7-10H2,1-2H3.
What are the key properties of methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate?
methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate has a molecular weight of 311.31 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2,4-dioxobutanoate is sourced from PubChem (CID 90774139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).