3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

C12H21NO4S — CID 90590991

IUPAC3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCOCCC(=O)N1C2CCC1CC(S(C)(=O)=O)C2
InChIInChI=1S/C12H21NO4S/c1-17-6-5-12(14)13-9-3-4-10(13)8-11(7-9)18(2,15)16/h9-11H,3-8H2,1-2H3
InChIKeyLYWODBTXCZIQAP-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.59
Rot. Bonds4

About 3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (PubChem CID 90590991) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
PubChem CID90590991
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCOCCC(=O)N1C2CCC1CC(S(C)(=O)=O)C2
InChIInChI=1S/C12H21NO4S/c1-17-6-5-12(14)13-9-3-4-10(13)8-11(7-9)18(2,15)16/h9-11H,3-8H2,1-2H3
InChIKeyLYWODBTXCZIQAP-UHFFFAOYSA-N
XLogP0.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The IUPAC name of 3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (CID 90590991) is 3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.
What is the SMILES notation for 3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The canonical SMILES for 3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is COCCC(=O)N1C2CCC1CC(S(C)(=O)=O)C2.
What is the InChIKey of 3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The InChIKey is LYWODBTXCZIQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-17-6-5-12(14)13-9-3-4-10(13)8-11(7-9)18(2,15)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one has a molecular weight of 275.37 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is sourced from PubChem (CID 90590991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).