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

C20H20FNO4 — CID 69400297

IUPACbenzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate
SMILESCCC(=O)C(CNC(=O)c1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20FNO4/c1-2-18(23)17(20(25)26-13-14-6-4-3-5-7-14)12-22-19(24)15-8-10-16(21)11-9-15/h3-11,17H,2,12-13H2,1H3,(H,22,24)
InChIKeyVUPDUQGXDXVHSC-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.89
Rot. Bonds8

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

benzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate (PubChem CID 69400297) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is benzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate.

Molecular Properties

Compound Namebenzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate
PubChem CID69400297
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namebenzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate
SMILESCCC(=O)C(CNC(=O)c1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20FNO4/c1-2-18(23)17(20(25)26-13-14-6-4-3-5-7-14)12-22-19(24)15-8-10-16(21)11-9-15/h3-11,17H,2,12-13H2,1H3,(H,22,24)
InChIKeyVUPDUQGXDXVHSC-UHFFFAOYSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.89
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]methyl]-3-oxopentanoate?
The IUPAC name of benzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate (CID 69400297) is benzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate.
What is the SMILES notation for benzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate?
The canonical SMILES for benzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate is CCC(=O)C(CNC(=O)c1ccc(F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate?
The InChIKey is VUPDUQGXDXVHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-2-18(23)17(20(25)26-13-14-6-4-3-5-7-14)12-22-19(24)15-8-10-16(21)11-9-15/h3-11,17H,2,12-13H2,1H3,(H,22,24).
What are the key properties of benzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate?
benzyl 2-[[(4-fluorobenzoyl)amino]methyl]-3-oxopentanoate has a molecular weight of 357.38 g/mol, XLogP of 2.89, 8 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]methyl]-3-oxopentanoate is sourced from PubChem (CID 69400297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).