[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone

C13H19N3O2 — CID 77084948

IUPAC[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone
SMILESCOC1[C@@H]2CC[C@H]1CN(C(=O)c1ncc(C)[nH]1)C2
InChIInChI=1S/C13H19N3O2/c1-8-5-14-12(15-8)13(17)16-6-9-3-4-10(7-16)11(9)18-2/h5,9-11H,3-4,6-7H2,1-2H3,(H,14,15)/t9-,10+,11?
InChIKeyBVNDJGXSKMDCLF-ZACCUICWSA-N
MW249.31 g/mol
LogP1.22
Rot. Bonds2

About [(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone

[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone (PubChem CID 77084948) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone
PubChem CID77084948
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone
SMILESCOC1[C@@H]2CC[C@H]1CN(C(=O)c1ncc(C)[nH]1)C2
InChIInChI=1S/C13H19N3O2/c1-8-5-14-12(15-8)13(17)16-6-9-3-4-10(7-16)11(9)18-2/h5,9-11H,3-4,6-7H2,1-2H3,(H,14,15)/t9-,10+,11?
InChIKeyBVNDJGXSKMDCLF-ZACCUICWSA-N
XLogP1.22
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The IUPAC name of [(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone (CID 77084948) is [(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone.
What is the SMILES notation for [(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The canonical SMILES for [(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone is COC1[C@@H]2CC[C@H]1CN(C(=O)c1ncc(C)[nH]1)C2.
What is the InChIKey of [(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The InChIKey is BVNDJGXSKMDCLF-ZACCUICWSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-5-14-12(15-8)13(17)16-6-9-3-4-10(7-16)11(9)18-2/h5,9-11H,3-4,6-7H2,1-2H3,(H,14,15)/t9-,10+,11?.
What are the key properties of [(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone has a molecular weight of 249.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-(5-methyl-1H-imidazol-2-yl)methanone is sourced from PubChem (CID 77084948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).