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

C16H20FNO4 — CID 91148843

IUPACmethyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C16H20FNO4/c1-16(2,3)18(10-11-5-7-12(17)8-6-11)14(20)9-13(19)15(21)22-4/h5-8H,9-10H2,1-4H3
InChIKeyPEIXUXFQTAJJSP-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.09
Rot. Bonds5

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

methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate (PubChem CID 91148843) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
PubChem CID91148843
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Namemethyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C16H20FNO4/c1-16(2,3)18(10-11-5-7-12(17)8-6-11)14(20)9-13(19)15(21)22-4/h5-8H,9-10H2,1-4H3
InChIKeyPEIXUXFQTAJJSP-UHFFFAOYSA-N
XLogP2.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.09
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

4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
Methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate
CID 118744547
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
dimethyl (4S)-2-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 11222985
Methyl 3-[benzyl(fluoromethyl)amino]-2,3-dioxopropanoate
CID 177853243
Methyl 3-((benzylamino)carbonyl)-2,4-dioxopentanoate
CID 367364
Methyl 4-[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]-4-oxobutanoate
CID 45237627

Frequently Asked Questions

What is the IUPAC name of methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate (CID 91148843) is methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The InChIKey is PEIXUXFQTAJJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,3)18(10-11-5-7-12(17)8-6-11)14(20)9-13(19)15(21)22-4/h5-8H,9-10H2,1-4H3.
What are the key properties of methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate has a molecular weight of 309.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate is sourced from PubChem (CID 91148843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).