4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione

C11H11N3O5 — CID 139726268

IUPAC4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione
SMILESCc1nnc(C23CCN(C2)C2(C3)OC(=O)C(=O)O2)o1
InChIInChI=1S/C11H11N3O5/c1-6-12-13-9(17-6)10-2-3-14(5-10)11(4-10)18-7(15)8(16)19-11/h2-5H2,1H3
InChIKeyGVQLCLFEOPKUDS-UHFFFAOYSA-N
MW265.22 g/mol
LogP-0.52
Rot. Bonds1

About 4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione

4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione (PubChem CID 139726268) has the molecular formula C11H11N3O5 and a molecular weight of 265.22 g/mol. Its IUPAC name is 4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione.

Molecular Properties

Compound Name4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione
PubChem CID139726268
Molecular FormulaC11H11N3O5
Molecular Weight265.22 g/mol
Exact Mass265.07
IUPAC Name4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione
SMILESCc1nnc(C23CCN(C2)C2(C3)OC(=O)C(=O)O2)o1
InChIInChI=1S/C11H11N3O5/c1-6-12-13-9(17-6)10-2-3-14(5-10)11(4-10)18-7(15)8(16)19-11/h2-5H2,1H3
InChIKeyGVQLCLFEOPKUDS-UHFFFAOYSA-N
XLogP-0.52
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione?
The IUPAC name of 4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione (CID 139726268) is 4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione.
What is the SMILES notation for 4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione?
The canonical SMILES for 4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione is Cc1nnc(C23CCN(C2)C2(C3)OC(=O)C(=O)O2)o1.
What is the InChIKey of 4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione?
The InChIKey is GVQLCLFEOPKUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c1-6-12-13-9(17-6)10-2-3-14(5-10)11(4-10)18-7(15)8(16)19-11/h2-5H2,1H3.
What are the key properties of 4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione?
4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione has a molecular weight of 265.22 g/mol, XLogP of -0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione is sourced from PubChem (CID 139726268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).