[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C18H24F3N3O6S — CID 126502901

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H24F3N3O6S/c1-23(31(27,28)14-3-2-6-22-10-14)13-9-17(29-12-13)4-7-24(8-5-17)16(26)30-15(11-25)18(19,20)21/h2-3,6,10,13,15,25H,4-5,7-9,11-12H2,1H3/t13?,15-/m1/s1
InChIKeySCWDCDUMASOKTN-AWKYBWMHSA-N
MW467.47 g/mol
LogP1.39
Rot. Bonds5

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502901) has the molecular formula C18H24F3N3O6S and a molecular weight of 467.47 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126502901
Molecular FormulaC18H24F3N3O6S
Molecular Weight467.47 g/mol
Exact Mass467.13
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H24F3N3O6S/c1-23(31(27,28)14-3-2-6-22-10-14)13-9-17(29-12-13)4-7-24(8-5-17)16(26)30-15(11-25)18(19,20)21/h2-3,6,10,13,15,25H,4-5,7-9,11-12H2,1H3/t13?,15-/m1/s1
InChIKeySCWDCDUMASOKTN-AWKYBWMHSA-N
XLogP1.39
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502901) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN(C1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)c1cccnc1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is SCWDCDUMASOKTN-AWKYBWMHSA-N. The full InChI is InChI=1S/C18H24F3N3O6S/c1-23(31(27,28)14-3-2-6-22-10-14)13-9-17(29-12-13)4-7-24(8-5-17)16(26)30-15(11-25)18(19,20)21/h2-3,6,10,13,15,25H,4-5,7-9,11-12H2,1H3/t13?,15-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 467.47 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).