2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione

C13H15FN2O4 — CID 155671608

IUPAC2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione
SMILESO=C1C2C=CC(F)=CC2C(=O)N1C1CCC(O)NC1O
InChIInChI=1S/C13H15FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,7-11,15,17-18H,3-4H2
InChIKeyACTOILSBZONJLA-UHFFFAOYSA-N
MW282.27 g/mol
LogP-0.60
Rot. Bonds1

About 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione

2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 155671608) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione
PubChem CID155671608
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione
SMILESO=C1C2C=CC(F)=CC2C(=O)N1C1CCC(O)NC1O
InChIInChI=1S/C13H15FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,7-11,15,17-18H,3-4H2
InChIKeyACTOILSBZONJLA-UHFFFAOYSA-N
XLogP-0.60
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione (CID 155671608) is 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione is O=C1C2C=CC(F)=CC2C(=O)N1C1CCC(O)NC1O.
What is the InChIKey of 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is ACTOILSBZONJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,7-11,15,17-18H,3-4H2.
What are the key properties of 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione?
2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 282.27 g/mol, XLogP of -0.60, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dihydroxypiperidin-3-yl)-5-fluoro-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 155671608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).