[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C16H20F5N3O4 — CID 135251174

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)CO2
InChIInChI=1S/C16H20F5N3O4/c17-13(18)10-6-22-24(7-10)11-5-15(27-9-11)1-3-23(4-2-15)14(26)28-12(8-25)16(19,20)21/h6-7,11-13,25H,1-5,8-9H2/t11?,12-/m1/s1
InChIKeyWPHPKBIPGAWRBT-PIJUOVFKSA-N
MW413.34 g/mol
LogP2.68
Rot. Bonds4

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135251174) has the molecular formula C16H20F5N3O4 and a molecular weight of 413.34 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135251174
Molecular FormulaC16H20F5N3O4
Molecular Weight413.34 g/mol
Exact Mass413.14
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)CO2
InChIInChI=1S/C16H20F5N3O4/c17-13(18)10-6-22-24(7-10)11-5-15(27-9-11)1-3-23(4-2-15)14(26)28-12(8-25)16(19,20)21/h6-7,11-13,25H,1-5,8-9H2/t11?,12-/m1/s1
InChIKeyWPHPKBIPGAWRBT-PIJUOVFKSA-N
XLogP2.68
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

US10858373, Example 12
CID 135238416
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502884
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502922
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126505521
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237184
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237185
(3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135237190
Tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237200
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237218
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237220
Tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237255
(3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135237277

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135251174) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-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-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)CO2.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is WPHPKBIPGAWRBT-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H20F5N3O4/c17-13(18)10-6-22-24(7-10)11-5-15(27-9-11)1-3-23(4-2-15)14(26)28-12(8-25)16(19,20)21/h6-7,11-13,25H,1-5,8-9H2/t11?,12-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 413.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135251174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).