1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C18H20F6N2O5S — CID 135251279

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccccc1)CO2
InChIInChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)31-15(27)26-8-6-16(7-9-26)10-12(11-30-16)25-32(28,29)13-4-2-1-3-5-13/h1-5,12,14,25H,6-11H2/t12-/m1/s1
InChIKeyAEIFUCBRNLXSGJ-GFCCVEGCSA-N
MW490.42 g/mol
LogP3.22
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135251279) has the molecular formula C18H20F6N2O5S and a molecular weight of 490.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135251279
Molecular FormulaC18H20F6N2O5S
Molecular Weight490.42 g/mol
Exact Mass490.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccccc1)CO2
InChIInChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)31-15(27)26-8-6-16(7-9-26)10-12(11-30-16)25-32(28,29)13-4-2-1-3-5-13/h1-5,12,14,25H,6-11H2/t12-/m1/s1
InChIKeyAEIFUCBRNLXSGJ-GFCCVEGCSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135251279) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)C[C@@H](NS(=O)(=O)c1ccccc1)CO2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is AEIFUCBRNLXSGJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)31-15(27)26-8-6-16(7-9-26)10-12(11-30-16)25-32(28,29)13-4-2-1-3-5-13/h1-5,12,14,25H,6-11H2/t12-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 490.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135251279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).