[2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C16H20FNO4 — CID 2432456

IUPAC[2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCCCNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO4/c1-2-3-10-18-15(20)11-22-16(21)9-8-14(19)12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,18,20)
InChIKeyTZJINSIBZKBKJQ-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.25
Rot. Bonds9

About [2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 2432456) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID2432456
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name[2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCCCNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO4/c1-2-3-10-18-15(20)11-22-16(21)9-8-14(19)12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,18,20)
InChIKeyTZJINSIBZKBKJQ-UHFFFAOYSA-N
XLogP2.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 2432456) is [2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is CCCCNC(=O)COC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is TZJINSIBZKBKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-2-3-10-18-15(20)11-22-16(21)9-8-14(19)12-4-6-13(17)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,18,20).
What are the key properties of [2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 309.34 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2432456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).