3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone

C12H17N3O2 — CID 45111687

IUPAC3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cnoc1C(=O)N1CC2CCC1CNC2
InChIInChI=1S/C12H17N3O2/c1-8-4-14-17-11(8)12(16)15-7-9-2-3-10(15)6-13-5-9/h4,9-10,13H,2-3,5-7H2,1H3
InChIKeyKEOMEQOTOXIMTR-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.81
Rot. Bonds1

About 3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone

3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 45111687) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone
PubChem CID45111687
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cnoc1C(=O)N1CC2CCC1CNC2
InChIInChI=1S/C12H17N3O2/c1-8-4-14-17-11(8)12(16)15-7-9-2-3-10(15)6-13-5-9/h4,9-10,13H,2-3,5-7H2,1H3
InChIKeyKEOMEQOTOXIMTR-UHFFFAOYSA-N
XLogP0.81
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of 3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone (CID 45111687) is 3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for 3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for 3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone is Cc1cnoc1C(=O)N1CC2CCC1CNC2.
What is the InChIKey of 3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is KEOMEQOTOXIMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-4-14-17-11(8)12(16)15-7-9-2-3-10(15)6-13-5-9/h4,9-10,13H,2-3,5-7H2,1H3.
What are the key properties of 3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone?
3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 235.29 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.2.2]nonan-6-yl-(4-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 45111687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).