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

C17H25F2N3O3 — CID 135237255

IUPACtert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)CO2
InChIInChI=1S/C17H25F2N3O3/c1-16(2,3)25-15(23)21-6-4-17(5-7-21)8-13(11-24-17)22-10-12(9-20-22)14(18)19/h9-10,13-14H,4-8,11H2,1-3H3
InChIKeyGXTRTXLPOHOFHY-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.55
Rot. Bonds2

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

tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135237255) has the molecular formula C17H25F2N3O3 and a molecular weight of 357.40 g/mol. Its IUPAC name is tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135237255
Molecular FormulaC17H25F2N3O3
Molecular Weight357.40 g/mol
Exact Mass357.19
IUPAC Nametert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)CO2
InChIInChI=1S/C17H25F2N3O3/c1-16(2,3)25-15(23)21-6-4-17(5-7-21)8-13(11-24-17)22-10-12(9-20-22)14(18)19/h9-10,13-14H,4-8,11H2,1-3H3
InChIKeyGXTRTXLPOHOFHY-UHFFFAOYSA-N
XLogP3.55
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135237255) is tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)CO2.
What is the InChIKey of tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is GXTRTXLPOHOFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O3/c1-16(2,3)25-15(23)21-6-4-17(5-7-21)8-13(11-24-17)22-10-12(9-20-22)14(18)19/h9-10,13-14H,4-8,11H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 357.40 g/mol, XLogP of 3.55, 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-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135237255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).