3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane

C9H17NO3S — CID 66370924

IUPAC3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCC(C)S(=O)(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C9H17NO3S/c1-7(2)14(11,12)10-5-8-3-4-9(6-10)13-8/h7-9H,3-6H2,1-2H3
InChIKeyXNQIPQFBQPFEHB-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.59
Rot. Bonds2

About 3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane

3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66370924) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66370924
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCC(C)S(=O)(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C9H17NO3S/c1-7(2)14(11,12)10-5-8-3-4-9(6-10)13-8/h7-9H,3-6H2,1-2H3
InChIKeyXNQIPQFBQPFEHB-UHFFFAOYSA-N
XLogP0.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane (CID 66370924) is 3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane is CC(C)S(=O)(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is XNQIPQFBQPFEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7(2)14(11,12)10-5-8-3-4-9(6-10)13-8/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 219.31 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66370924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).