benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate

C21H20FNO4 — CID 10292516

IUPACbenzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
SMILESCCN1C(=O)CC(c2ccc(F)cc2)C(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H20FNO4/c1-2-23-18(24)12-17(15-8-10-16(22)11-9-15)19(20(23)25)21(26)27-13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3
InChIKeyYHBVAVAXJBABPX-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.05
Rot. Bonds5

About benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate

benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate (PubChem CID 10292516) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
PubChem CID10292516
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Namebenzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
SMILESCCN1C(=O)CC(c2ccc(F)cc2)C(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H20FNO4/c1-2-23-18(24)12-17(15-8-10-16(22)11-9-15)19(20(23)25)21(26)27-13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3
InChIKeyYHBVAVAXJBABPX-UHFFFAOYSA-N
XLogP3.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The IUPAC name of benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate (CID 10292516) is benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate.
What is the SMILES notation for benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The canonical SMILES for benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate is CCN1C(=O)CC(c2ccc(F)cc2)C(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
The InChIKey is YHBVAVAXJBABPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-2-23-18(24)12-17(15-8-10-16(22)11-9-15)19(20(23)25)21(26)27-13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3.
What are the key properties of benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate?
benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate has a molecular weight of 369.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-ethyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 10292516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).