3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane

C12H23NO2S — CID 164835658

IUPAC3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)C1CC2CCC(C1)N2S(C)(=O)=O
InChIInChI=1S/C12H23NO2S/c1-12(2,3)9-7-10-5-6-11(8-9)13(10)16(4,14)15/h9-11H,5-8H2,1-4H3
InChIKeyLEKPJFVXTXADTF-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.24
Rot. Bonds1

About 3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane

3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 164835658) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID164835658
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)C1CC2CCC(C1)N2S(C)(=O)=O
InChIInChI=1S/C12H23NO2S/c1-12(2,3)9-7-10-5-6-11(8-9)13(10)16(4,14)15/h9-11H,5-8H2,1-4H3
InChIKeyLEKPJFVXTXADTF-UHFFFAOYSA-N
XLogP2.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane (CID 164835658) is 3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane is CC(C)(C)C1CC2CCC(C1)N2S(C)(=O)=O.
What is the InChIKey of 3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is LEKPJFVXTXADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-12(2,3)9-7-10-5-6-11(8-9)13(10)16(4,14)15/h9-11H,5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane?
3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 245.39 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 164835658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).