1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C15H16F7N3O3 — CID 135238416

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-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](n1cc(F)cn1)CO2
InChIInChI=1S/C15H16F7N3O3/c16-9-6-23-25(7-9)10-5-13(27-8-10)1-3-24(4-2-13)12(26)28-11(14(17,18)19)15(20,21)22/h6-7,10-11H,1-5,8H2/t10-/m1/s1
InChIKeyJXMBJOYAVFVSOX-SNVBAGLBSA-N
MW419.30 g/mol
LogP3.45
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135238416) has the molecular formula C15H16F7N3O3 and a molecular weight of 419.30 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135238416
Molecular FormulaC15H16F7N3O3
Molecular Weight419.30 g/mol
Exact Mass419.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-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](n1cc(F)cn1)CO2
InChIInChI=1S/C15H16F7N3O3/c16-9-6-23-25(7-9)10-5-13(27-8-10)1-3-24(4-2-13)12(26)28-11(14(17,18)19)15(20,21)22/h6-7,10-11H,1-5,8H2/t10-/m1/s1
InChIKeyJXMBJOYAVFVSOX-SNVBAGLBSA-N
XLogP3.45
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502884
(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
Tert-butyl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237292
(3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 135237347

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135238416) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-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-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-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](n1cc(F)cn1)CO2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is JXMBJOYAVFVSOX-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16F7N3O3/c16-9-6-23-25(7-9)10-5-13(27-8-10)1-3-24(4-2-13)12(26)28-11(14(17,18)19)15(20,21)22/h6-7,10-11H,1-5,8H2/t10-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 419.30 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 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-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135238416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).