1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one

C13H23NO3S — CID 112680687

IUPAC1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one
SMILESCN1C2CCC1CC(C(=O)CCCS(C)(=O)=O)C2
InChIInChI=1S/C13H23NO3S/c1-14-11-5-6-12(14)9-10(8-11)13(15)4-3-7-18(2,16)17/h10-12H,3-9H2,1-2H3
InChIKeyJTUDACFKFJXQQL-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.25
Rot. Bonds5

About 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one (PubChem CID 112680687) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one
PubChem CID112680687
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one
SMILESCN1C2CCC1CC(C(=O)CCCS(C)(=O)=O)C2
InChIInChI=1S/C13H23NO3S/c1-14-11-5-6-12(14)9-10(8-11)13(15)4-3-7-18(2,16)17/h10-12H,3-9H2,1-2H3
InChIKeyJTUDACFKFJXQQL-UHFFFAOYSA-N
XLogP1.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-5-methylsulfonylpentan-1-one
CID 63351407
1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one
CID 63192568
3-cyclopentyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 114191946
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 112680633
1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one
CID 116583656
1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one
CID 105084255
5-methoxy-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
CID 171937828
3-(1,3-dioxolan-2-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171950750
1-cyclopropyl-4-propan-2-ylsulfonylbutan-1-one
CID 106727073
1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one
CID 114965091
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylsulfonylpropan-1-amine
CID 112681047
4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one
CID 171938492

Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one (CID 112680687) is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one is CN1C2CCC1CC(C(=O)CCCS(C)(=O)=O)C2.
What is the InChIKey of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is JTUDACFKFJXQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-14-11-5-6-12(14)9-10(8-11)13(15)4-3-7-18(2,16)17/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one?
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 273.40 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 112680687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).