methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate

C15H18FNO4 — CID 90684752

IUPACmethyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C15H18FNO4/c1-10(2)17(9-11-4-6-12(16)7-5-11)14(19)8-13(18)15(20)21-3/h4-7,10H,8-9H2,1-3H3
InChIKeyLBOKHZUQGUSQKV-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.69
Rot. Bonds6

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

methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate (PubChem CID 90684752) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate
PubChem CID90684752
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Namemethyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C15H18FNO4/c1-10(2)17(9-11-4-6-12(16)7-5-11)14(19)8-13(18)15(20)21-3/h4-7,10H,8-9H2,1-3H3
InChIKeyLBOKHZUQGUSQKV-UHFFFAOYSA-N
XLogP1.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.69
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
3-[(3,4-Difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid
CID 75383614
4-[Isopropyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
CID 504887
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate (CID 90684752) is methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate?
The InChIKey is LBOKHZUQGUSQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-10(2)17(9-11-4-6-12(16)7-5-11)14(19)8-13(18)15(20)21-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate?
methyl 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-2,4-dioxobutanoate has a molecular weight of 295.31 g/mol, XLogP of 1.69, 6 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-propan-2-ylamino]-2,4-dioxobutanoate is sourced from PubChem (CID 90684752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).