2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one

C13H21NO3S — CID 163499150

IUPAC2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESCC1(S(=O)(=O)CCC2C(=O)C3CCN2CC3)CC1
InChIInChI=1S/C13H21NO3S/c1-13(5-6-13)18(16,17)9-4-11-12(15)10-2-7-14(11)8-3-10/h10-11H,2-9H2,1H3
InChIKeyCTFHINQJLARRFY-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.01
Rot. Bonds4

About 2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one

2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 163499150) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID163499150
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESCC1(S(=O)(=O)CCC2C(=O)C3CCN2CC3)CC1
InChIInChI=1S/C13H21NO3S/c1-13(5-6-13)18(16,17)9-4-11-12(15)10-2-7-14(11)8-3-10/h10-11H,2-9H2,1H3
InChIKeyCTFHINQJLARRFY-UHFFFAOYSA-N
XLogP1.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one (CID 163499150) is 2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one is CC1(S(=O)(=O)CCC2C(=O)C3CCN2CC3)CC1.
What is the InChIKey of 2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is CTFHINQJLARRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-13(5-6-13)18(16,17)9-4-11-12(15)10-2-7-14(11)8-3-10/h10-11H,2-9H2,1H3.
What are the key properties of 2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one?
2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 271.38 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylcyclopropyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 163499150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).