9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane

C13H26N2O3S — CID 126502697

IUPAC9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCC(C)(C)N1CCC2(CC1)CN(S(C)(=O)=O)CCO2
InChIInChI=1S/C13H26N2O3S/c1-12(2,3)14-7-5-13(6-8-14)11-15(9-10-18-13)19(4,16)17/h5-11H2,1-4H3
InChIKeyUPWACKACGPJPHY-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.91
Rot. Bonds1

About 9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane

9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 126502697) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID126502697
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCC(C)(C)N1CCC2(CC1)CN(S(C)(=O)=O)CCO2
InChIInChI=1S/C13H26N2O3S/c1-12(2,3)14-7-5-13(6-8-14)11-15(9-10-18-13)19(4,16)17/h5-11H2,1-4H3
InChIKeyUPWACKACGPJPHY-UHFFFAOYSA-N
XLogP0.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane (CID 126502697) is 9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane is CC(C)(C)N1CCC2(CC1)CN(S(C)(=O)=O)CCO2.
What is the InChIKey of 9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is UPWACKACGPJPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-12(2,3)14-7-5-13(6-8-14)11-15(9-10-18-13)19(4,16)17/h5-11H2,1-4H3.
What are the key properties of 9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 290.43 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 126502697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).