2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide

C13H20BrN3O3 — CID 86627859

IUPAC2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide
SMILESCc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](O)C3)no1.[Br-]
InChIInChI=1S/C13H19N3O3.BrH/c1-9-6-12(15-19-9)14-13(18)8-16-4-2-10(3-5-16)11(17)7-16;/h6,10-11,17H,2-5,7-8H2,1H3;1H/t10?,11-,16?;/m0./s1
InChIKeyDVGIZZXKCREFIG-AKXISVSUSA-N
MW346.23 g/mol
LogP-2.47
Rot. Bonds3

About 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide

2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide (PubChem CID 86627859) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide.

Molecular Properties

Compound Name2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide
PubChem CID86627859
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Name2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide
SMILESCc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](O)C3)no1.[Br-]
InChIInChI=1S/C13H19N3O3.BrH/c1-9-6-12(15-19-9)14-13(18)8-16-4-2-10(3-5-16)11(17)7-16;/h6,10-11,17H,2-5,7-8H2,1H3;1H/t10?,11-,16?;/m0./s1
InChIKeyDVGIZZXKCREFIG-AKXISVSUSA-N
XLogP-2.47
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide
CID 87437582
[(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate
CID 87437358
2-(cyclohexylamino)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 813408
N-(5-methyl-1,2-oxazol-3-yl)-2-(thian-4-yl)acetamide
CID 110865536
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607199
2-[cyclohexyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 18078417
3-amino-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119697235
N-(5-methyl-1,2-oxazol-3-yl)oxane-4-carboxamide
CID 110690048
N-(5-methyl-1,2-oxazol-3-yl)-3-piperidin-2-ylpropanamide
CID 62212570
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]adamantane-2-carboxamide
CID 51267576
N-(5-methyl-1,2-oxazol-3-yl)-3-(oxan-4-ylsulfanyl)propanamide
CID 75389694
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]oxane-4-carboxamide
CID 113002379

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide?
The IUPAC name of 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide (CID 86627859) is 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide.
What is the SMILES notation for 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide?
The canonical SMILES for 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide is Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](O)C3)no1.[Br-].
What is the InChIKey of 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide?
The InChIKey is DVGIZZXKCREFIG-AKXISVSUSA-N. The full InChI is InChI=1S/C13H19N3O3.BrH/c1-9-6-12(15-19-9)14-13(18)8-16-4-2-10(3-5-16)11(17)7-16;/h6,10-11,17H,2-5,7-8H2,1H3;1H/t10?,11-,16?;/m0./s1.
What are the key properties of 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide?
2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide has a molecular weight of 346.23 g/mol, XLogP of -2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide is sourced from PubChem (CID 86627859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).