ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate

C16H18FNO4 — CID 83290559

IUPACethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CCN(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H18FNO4/c1-2-22-16(21)14-13(19)8-10-18(15(14)20)9-7-11-3-5-12(17)6-4-11/h3-6,14H,2,7-10H2,1H3
InChIKeyQGAKSXWZSMWYJM-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.35
Rot. Bonds5

About ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate

ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate (PubChem CID 83290559) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate
PubChem CID83290559
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Nameethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CCN(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H18FNO4/c1-2-22-16(21)14-13(19)8-10-18(15(14)20)9-7-11-3-5-12(17)6-4-11/h3-6,14H,2,7-10H2,1H3
InChIKeyQGAKSXWZSMWYJM-UHFFFAOYSA-N
XLogP1.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.35
H-Bond Donors ≤ 50
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 ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate (CID 83290559) is ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate is CCOC(=O)C1C(=O)CCN(CCc2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate?
The InChIKey is QGAKSXWZSMWYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-2-22-16(21)14-13(19)8-10-18(15(14)20)9-7-11-3-5-12(17)6-4-11/h3-6,14H,2,7-10H2,1H3.
What are the key properties of ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate?
ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate has a molecular weight of 307.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-fluorophenyl)ethyl]-2,4-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 83290559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).