benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate

C20H20FNO4 — CID 69400302

IUPACbenzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)(NC(=O)c1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20FNO4/c1-3-17(23)20(2,19(25)26-13-14-7-5-4-6-8-14)22-18(24)15-9-11-16(21)12-10-15/h4-12H,3,13H2,1-2H3,(H,22,24)
InChIKeyLIXCJJZQONQYLG-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.04
Rot. Bonds7

About benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate

benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate (PubChem CID 69400302) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Namebenzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate
PubChem CID69400302
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namebenzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)(NC(=O)c1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20FNO4/c1-3-17(23)20(2,19(25)26-13-14-7-5-4-6-8-14)22-18(24)15-9-11-16(21)12-10-15/h4-12H,3,13H2,1-2H3,(H,22,24)
InChIKeyLIXCJJZQONQYLG-UHFFFAOYSA-N
XLogP3.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate?
The IUPAC name of benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate (CID 69400302) is benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate.
What is the SMILES notation for benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate?
The canonical SMILES for benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate is CCC(=O)C(C)(NC(=O)c1ccc(F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate?
The InChIKey is LIXCJJZQONQYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-3-17(23)20(2,19(25)26-13-14-7-5-4-6-8-14)22-18(24)15-9-11-16(21)12-10-15/h4-12H,3,13H2,1-2H3,(H,22,24).
What are the key properties of benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate?
benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate has a molecular weight of 357.38 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate is sourced from PubChem (CID 69400302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).