3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

C13H23F3N2O2S — CID 137444407

IUPAC3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CC2CCC(C1)N2S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C13H23F3N2O2S/c1-12(2,3)17-8-10-4-5-11(9-17)18(10)21(19,20)7-6-13(14,15)16/h10-11H,4-9H2,1-3H3
InChIKeyOYNCYPMSXKTFMP-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.22
Rot. Bonds3

About 3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 137444407) has the molecular formula C13H23F3N2O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID137444407
Molecular FormulaC13H23F3N2O2S
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Name3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CC2CCC(C1)N2S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C13H23F3N2O2S/c1-12(2,3)17-8-10-4-5-11(9-17)18(10)21(19,20)7-6-13(14,15)16/h10-11H,4-9H2,1-3H3
InChIKeyOYNCYPMSXKTFMP-UHFFFAOYSA-N
XLogP2.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (CID 137444407) is 3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is CC(C)(C)N1CC2CCC(C1)N2S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is OYNCYPMSXKTFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2S/c1-12(2,3)17-8-10-4-5-11(9-17)18(10)21(19,20)7-6-13(14,15)16/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 328.40 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 137444407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).