propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C17H24F3N3O3 — CID 172784556

IUPACpropan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)CC(Cn1cc(C(F)(F)F)cn1)CO2
InChIInChI=1S/C17H24F3N3O3/c1-12(2)26-15(24)22-5-3-16(4-6-22)7-13(11-25-16)9-23-10-14(8-21-23)17(18,19)20/h8,10,12-13H,3-7,9,11H2,1-2H3
InChIKeyOSEUEWVAUKYQGE-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.32
Rot. Bonds3

About propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 172784556) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID172784556
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Namepropan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)CC(Cn1cc(C(F)(F)F)cn1)CO2
InChIInChI=1S/C17H24F3N3O3/c1-12(2)26-15(24)22-5-3-16(4-6-22)7-13(11-25-16)9-23-10-14(8-21-23)17(18,19)20/h8,10,12-13H,3-7,9,11H2,1-2H3
InChIKeyOSEUEWVAUKYQGE-UHFFFAOYSA-N
XLogP3.32
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237240
[(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
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 155474479
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237203
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502877
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-amino-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146688522
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251172
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502901
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502756
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 149345704
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502924
8-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-8-azaspiro[4.5]decane-3,8-dicarboxamide
CID 155958084

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 172784556) is propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)OC(=O)N1CCC2(CC1)CC(Cn1cc(C(F)(F)F)cn1)CO2.
What is the InChIKey of propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is OSEUEWVAUKYQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-12(2)26-15(24)22-5-3-16(4-6-22)7-13(11-25-16)9-23-10-14(8-21-23)17(18,19)20/h8,10,12-13H,3-7,9,11H2,1-2H3.
What are the key properties of propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 172784556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).