3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C16H25N3O2 — CID 115998504

IUPAC3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCN1C2CCC1CC(c1noc(CC(=O)C(C)(C)C)n1)C2
InChIInChI=1S/C16H25N3O2/c1-16(2,3)13(20)9-14-17-15(18-21-14)10-7-11-5-6-12(8-10)19(11)4/h10-12H,5-9H2,1-4H3
InChIKeyYEFNWHCVHVOHSD-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.57
Rot. Bonds3

About 3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 115998504) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID115998504
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCN1C2CCC1CC(c1noc(CC(=O)C(C)(C)C)n1)C2
InChIInChI=1S/C16H25N3O2/c1-16(2,3)13(20)9-14-17-15(18-21-14)10-7-11-5-6-12(8-10)19(11)4/h10-12H,5-9H2,1-4H3
InChIKeyYEFNWHCVHVOHSD-UHFFFAOYSA-N
XLogP2.57
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 115337499
1-amino-2-methyl-3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115997614
1-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 65406249
N-methyl-2-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 112680517
4-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526653
3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 115997587
1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115997649
5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115997582
3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-amine
CID 112680518
N-ethyl-2-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 115997591
1,1,1-trifluoro-3-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65402209
(2R)-2-amino-2-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915934

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 115998504) is 3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CN1C2CCC1CC(c1noc(CC(=O)C(C)(C)C)n1)C2.
What is the InChIKey of 3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is YEFNWHCVHVOHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)13(20)9-14-17-15(18-21-14)10-7-11-5-6-12(8-10)19(11)4/h10-12H,5-9H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 291.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 115998504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).