2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane

C14H24F3NO4S — CID 136548120

IUPAC2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
SMILESCOCC(C)S(=O)(=O)N1CCC(C(F)(F)F)C2(CCOCC2)C1
InChIInChI=1S/C14H24F3NO4S/c1-11(9-21-2)23(19,20)18-6-3-12(14(15,16)17)13(10-18)4-7-22-8-5-13/h11-12H,3-10H2,1-2H3
InChIKeyQLZMJNSMLMXIDF-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.03
Rot. Bonds4

About 2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane

2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane (PubChem CID 136548120) has the molecular formula C14H24F3NO4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
PubChem CID136548120
Molecular FormulaC14H24F3NO4S
Molecular Weight359.41 g/mol
Exact Mass359.14
IUPAC Name2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
SMILESCOCC(C)S(=O)(=O)N1CCC(C(F)(F)F)C2(CCOCC2)C1
InChIInChI=1S/C14H24F3NO4S/c1-11(9-21-2)23(19,20)18-6-3-12(14(15,16)17)13(10-18)4-7-22-8-5-13/h11-12H,3-10H2,1-2H3
InChIKeyQLZMJNSMLMXIDF-UHFFFAOYSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The IUPAC name of 2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane (CID 136548120) is 2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane.
What is the SMILES notation for 2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The canonical SMILES for 2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane is COCC(C)S(=O)(=O)N1CCC(C(F)(F)F)C2(CCOCC2)C1.
What is the InChIKey of 2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The InChIKey is QLZMJNSMLMXIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO4S/c1-11(9-21-2)23(19,20)18-6-3-12(14(15,16)17)13(10-18)4-7-22-8-5-13/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane has a molecular weight of 359.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxypropan-2-ylsulfonyl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane is sourced from PubChem (CID 136548120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).