1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone

C13H19N3O2 — CID 72696253

IUPAC1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
SMILESCc1cc(CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)on1
InChIInChI=1S/C13H19N3O2/c1-9-2-12(18-15-9)4-13(17)16-7-10-3-11(8-16)6-14-5-10/h2,10-11,14H,3-8H2,1H3/t10-,11+
InChIKeyHYMPREVQXXQOEJ-PHIMTYICSA-N
MW249.31 g/mol
LogP0.59
Rot. Bonds2

About 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone

1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone (PubChem CID 72696253) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
PubChem CID72696253
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
SMILESCc1cc(CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)on1
InChIInChI=1S/C13H19N3O2/c1-9-2-12(18-15-9)4-13(17)16-7-10-3-11(8-16)6-14-5-10/h2,10-11,14H,3-8H2,1H3/t10-,11+
InChIKeyHYMPREVQXXQOEJ-PHIMTYICSA-N
XLogP0.59
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
The IUPAC name of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone (CID 72696253) is 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone.
What is the SMILES notation for 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
The canonical SMILES for 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone is Cc1cc(CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)on1.
What is the InChIKey of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
The InChIKey is HYMPREVQXXQOEJ-PHIMTYICSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-2-12(18-15-9)4-13(17)16-7-10-3-11(8-16)6-14-5-10/h2,10-11,14H,3-8H2,1H3/t10-,11+.
What are the key properties of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone has a molecular weight of 249.31 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone is sourced from PubChem (CID 72696253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).