[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride

C15H25ClN4O3 — CID 70382592

IUPAC[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride
SMILESCC(C)(C)CN(C(=O)O)c1noc(C2CN3CCC2CC3)n1.Cl
InChIInChI=1S/C15H24N4O3.ClH/c1-15(2,3)9-19(14(20)21)13-16-12(22-17-13)11-8-18-6-4-10(11)5-7-18;/h10-11H,4-9H2,1-3H3,(H,20,21);1H
InChIKeyVTKHYHYUKVWMFI-UHFFFAOYSA-N
MW344.84 g/mol
LogP2.83
Rot. Bonds3

About [5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride

[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride (PubChem CID 70382592) has the molecular formula C15H25ClN4O3 and a molecular weight of 344.84 g/mol. Its IUPAC name is [5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride.

Molecular Properties

Compound Name[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride
PubChem CID70382592
Molecular FormulaC15H25ClN4O3
Molecular Weight344.84 g/mol
Exact Mass344.16
IUPAC Name[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride
SMILESCC(C)(C)CN(C(=O)O)c1noc(C2CN3CCC2CC3)n1.Cl
InChIInChI=1S/C15H24N4O3.ClH/c1-15(2,3)9-19(14(20)21)13-16-12(22-17-13)11-8-18-6-4-10(11)5-7-18;/h10-11H,4-9H2,1-3H3,(H,20,21);1H
InChIKeyVTKHYHYUKVWMFI-UHFFFAOYSA-N
XLogP2.83
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-azabicyclo[2.2.1]heptan-3-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 19886304
5-(1-azabicyclo[2.2.2]octan-3-yl)-3-cyclopropyl-1,2,4-oxadiazole;hydrochloride
CID 70384934
N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-3-cyclopentylpropanamide;oxalic acid
CID 19797375
N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]formamide;hydrochloride
CID 88506378
5-(1-azabicyclo[2.2.2]octan-3-yl)-3-pentyl-1,2,4-oxadiazole
CID 164773960
N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid
CID 70383146
N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide
CID 19797365
N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-2-cyclohexylacetamide;oxalic acid
CID 70383405
N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexanecarboxamide
CID 19797372
9H-fluoren-9-ylmethyl N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]carbamate;hydrochloride
CID 70382905
5-(1-azabicyclo[2.2.2]octan-3-yl)-N-(1-benzylpiperidin-4-yl)-1,2,4-oxadiazole-3-carboxamide;dihydrochloride
CID 19959298
2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 116799749

Frequently Asked Questions

What is the IUPAC name of [5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride?
The IUPAC name of [5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride (CID 70382592) is [5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride.
What is the SMILES notation for [5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride?
The canonical SMILES for [5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride is CC(C)(C)CN(C(=O)O)c1noc(C2CN3CCC2CC3)n1.Cl.
What is the InChIKey of [5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride?
The InChIKey is VTKHYHYUKVWMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3.ClH/c1-15(2,3)9-19(14(20)21)13-16-12(22-17-13)11-8-18-6-4-10(11)5-7-18;/h10-11H,4-9H2,1-3H3,(H,20,21);1H.
What are the key properties of [5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride?
[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride has a molecular weight of 344.84 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride is sourced from PubChem (CID 70382592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).