tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

C18H27F2N3O3 — CID 135237391

IUPACtert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(n3cc(C(F)F)cn3)CO2)CC1
InChIInChI=1S/C18H27F2N3O3/c1-17(2,3)26-16(24)22-8-6-18(7-9-22)5-4-14(12-25-18)23-11-13(10-21-23)15(19)20/h10-11,14-15H,4-9,12H2,1-3H3
InChIKeyPFTYUQCDWKROES-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (PubChem CID 135237391) has the molecular formula C18H27F2N3O3 and a molecular weight of 371.43 g/mol. Its IUPAC name is tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
PubChem CID135237391
Molecular FormulaC18H27F2N3O3
Molecular Weight371.43 g/mol
Exact Mass371.20
IUPAC Nametert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(n3cc(C(F)F)cn3)CO2)CC1
InChIInChI=1S/C18H27F2N3O3/c1-17(2,3)26-16(24)22-8-6-18(7-9-22)5-4-14(12-25-18)23-11-13(10-21-23)15(19)20/h10-11,14-15H,4-9,12H2,1-3H3
InChIKeyPFTYUQCDWKROES-UHFFFAOYSA-N
XLogP3.94
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

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-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237200
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
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
3-[4-(Trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135240496
3-(4-Fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135240651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (CID 135237391) is tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(n3cc(C(F)F)cn3)CO2)CC1.
What is the InChIKey of tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The InChIKey is PFTYUQCDWKROES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O3/c1-17(2,3)26-16(24)22-8-6-18(7-9-22)5-4-14(12-25-18)23-11-13(10-21-23)15(19)20/h10-11,14-15H,4-9,12H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135237391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).