2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate

C21H16FN3O6 — CID 69247753

IUPAC2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
SMILESO=C(OCCN1C(=O)CCC(N2C(=O)c3cccc(F)c3C2=O)C1=O)c1cccnc1
InChIInChI=1S/C21H16FN3O6/c22-14-5-1-4-13-17(14)20(29)25(18(13)27)15-6-7-16(26)24(19(15)28)9-10-31-21(30)12-3-2-8-23-11-12/h1-5,8,11,15H,6-7,9-10H2
InChIKeyXDUNAVITWLUANZ-UHFFFAOYSA-N
MW425.37 g/mol
LogP1.19
Rot. Bonds5

About 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate

2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate (PubChem CID 69247753) has the molecular formula C21H16FN3O6 and a molecular weight of 425.37 g/mol. Its IUPAC name is 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
PubChem CID69247753
Molecular FormulaC21H16FN3O6
Molecular Weight425.37 g/mol
Exact Mass425.10
IUPAC Name2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
SMILESO=C(OCCN1C(=O)CCC(N2C(=O)c3cccc(F)c3C2=O)C1=O)c1cccnc1
InChIInChI=1S/C21H16FN3O6/c22-14-5-1-4-13-17(14)20(29)25(18(13)27)15-6-7-16(26)24(19(15)28)9-10-31-21(30)12-3-2-8-23-11-12/h1-5,8,11,15H,6-7,9-10H2
InChIKeyXDUNAVITWLUANZ-UHFFFAOYSA-N
XLogP1.19
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589418
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate
CID 57392768
Nicotinic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 655828
3,3-Dimethylbutan-2-yl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44408491
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-2-carboxylate
CID 57394497
Benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589417
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
CID 57399709
3-Pyridinecarboxylic acid, 2-((phenylmethyl)(3-pyridinylcarbonyl)amino)butyl ester
CID 3021380
3-Pyridinecarboxylic acid, 2-(cyclohexyl(3-pyridinylcarbonyl)amino)ethyl ester
CID 3052986
Methyl 6-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]carbonyl}nicotinate
CID 23723812
Methyl 1-[1-(5-fluoro-2-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylate
CID 53603731
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
CID 97458408

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate?
The IUPAC name of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate (CID 69247753) is 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate is O=C(OCCN1C(=O)CCC(N2C(=O)c3cccc(F)c3C2=O)C1=O)c1cccnc1.
What is the InChIKey of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate?
The InChIKey is XDUNAVITWLUANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O6/c22-14-5-1-4-13-17(14)20(29)25(18(13)27)15-6-7-16(26)24(19(15)28)9-10-31-21(30)12-3-2-8-23-11-12/h1-5,8,11,15H,6-7,9-10H2.
What are the key properties of 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate?
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate has a molecular weight of 425.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 69247753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).