ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

C23H22FN3O5 — CID 46253372

IUPACethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccccc4F)cc3C2=O)CC1
InChIInChI=1S/C23H22FN3O5/c1-2-32-23(31)26-11-9-15(10-12-26)27-21(29)16-8-7-14(13-17(16)22(27)30)20(28)25-19-6-4-3-5-18(19)24/h3-8,13,15H,2,9-12H2,1H3,(H,25,28)
InChIKeyDVKPYKAOUAQMPI-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.29
Rot. Bonds4

About ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (PubChem CID 46253372) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
PubChem CID46253372
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Nameethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccccc4F)cc3C2=O)CC1
InChIInChI=1S/C23H22FN3O5/c1-2-32-23(31)26-11-9-15(10-12-26)27-21(29)16-8-7-14(13-17(16)22(27)30)20(28)25-19-6-4-3-5-18(19)24/h3-8,13,15H,2,9-12H2,1H3,(H,25,28)
InChIKeyDVKPYKAOUAQMPI-UHFFFAOYSA-N
XLogP3.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46253351
ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
CID 24761439
ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
CID 46253378
[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930967
ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
CID 126457115
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185239
ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 109286246
4-ethyl-N-(2-fluorophenyl)-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 87053990
[2-(2-ethoxyanilino)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179628
ethyl 4-[[2-(2-fluoroanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261821
methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568364
2-cyclohexyl-1,3-dioxo-N-[2-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide
CID 108925288

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (CID 46253372) is ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccccc4F)cc3C2=O)CC1.
What is the InChIKey of ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is DVKPYKAOUAQMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-2-32-23(31)26-11-9-15(10-12-26)27-21(29)16-8-7-14(13-17(16)22(27)30)20(28)25-19-6-4-3-5-18(19)24/h3-8,13,15H,2,9-12H2,1H3,(H,25,28).
What are the key properties of ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46253372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).