tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C16H24FN3O3 — CID 135237200

IUPACtert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(F)cn1)CO2
InChIInChI=1S/C16H24FN3O3/c1-15(2,3)23-14(21)19-6-4-16(5-7-19)8-13(11-22-16)20-10-12(17)9-18-20/h9-10,13H,4-8,11H2,1-3H3
InChIKeyASOFQNHNOLYBEL-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135237200) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135237200
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Nametert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(F)cn1)CO2
InChIInChI=1S/C16H24FN3O3/c1-15(2,3)23-14(21)19-6-4-16(5-7-19)8-13(11-22-16)20-10-12(17)9-18-20/h9-10,13H,4-8,11H2,1-3H3
InChIKeyASOFQNHNOLYBEL-UHFFFAOYSA-N
XLogP2.75
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10858373, Example 13
CID 135238413
US10858373, Example 12
CID 135238416
[(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-(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
Tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 135237391
Tert-butyl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237392
3-[[4-(Trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135240489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135237200) is tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(F)cn1)CO2.
What is the InChIKey of tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is ASOFQNHNOLYBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-15(2,3)23-14(21)19-6-4-16(5-7-19)8-13(11-22-16)20-10-12(17)9-18-20/h9-10,13H,4-8,11H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 325.38 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135237200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).