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

C12H12N2O5 — CID 139726262

IUPAC4'-(5-methyl-1,3-oxazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione
SMILESCc1cnc(C23CCN(C2)C2(C3)OC(=O)C(=O)O2)o1
InChIInChI=1S/C12H12N2O5/c1-7-4-13-10(17-7)11-2-3-14(6-11)12(5-11)18-8(15)9(16)19-12/h4H,2-3,5-6H2,1H3
InChIKeyPCOPMIDLEKYYSY-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.08
Rot. Bonds1

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

4'-(5-methyl-1,3-oxazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione (PubChem CID 139726262) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4'-(5-methyl-1,3-oxazol-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-oxazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione
PubChem CID139726262
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name4'-(5-methyl-1,3-oxazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione
SMILESCc1cnc(C23CCN(C2)C2(C3)OC(=O)C(=O)O2)o1
InChIInChI=1S/C12H12N2O5/c1-7-4-13-10(17-7)11-2-3-14(6-11)12(5-11)18-8(15)9(16)19-12/h4H,2-3,5-6H2,1H3
InChIKeyPCOPMIDLEKYYSY-UHFFFAOYSA-N
XLogP0.08
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-oxazol-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-oxazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione (CID 139726262) is 4'-(5-methyl-1,3-oxazol-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-oxazol-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-oxazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione is Cc1cnc(C23CCN(C2)C2(C3)OC(=O)C(=O)O2)o1.
What is the InChIKey of 4'-(5-methyl-1,3-oxazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione?
The InChIKey is PCOPMIDLEKYYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-7-4-13-10(17-7)11-2-3-14(6-11)12(5-11)18-8(15)9(16)19-12/h4H,2-3,5-6H2,1H3.
What are the key properties of 4'-(5-methyl-1,3-oxazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione?
4'-(5-methyl-1,3-oxazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione has a molecular weight of 264.24 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(5-methyl-1,3-oxazol-2-yl)spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione is sourced from PubChem (CID 139726262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).