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

C15H19F4N3O4 — CID 135251172

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)C[C@@H](n1cc(F)cn1)CO2
InChIInChI=1S/C15H19F4N3O4/c16-10-6-20-22(7-10)11-5-14(25-9-11)1-3-21(4-2-14)13(24)26-12(8-23)15(17,18)19/h6-7,11-12,23H,1-5,8-9H2/t11-,12-/m1/s1
InChIKeyDSSDRIRIOUDLOP-VXGBXAGGSA-N
MW381.33 g/mol
LogP1.88
Rot. Bonds3

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

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135251172) has the molecular formula C15H19F4N3O4 and a molecular weight of 381.33 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135251172
Molecular FormulaC15H19F4N3O4
Molecular Weight381.33 g/mol
Exact Mass381.13
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)C[C@@H](n1cc(F)cn1)CO2
InChIInChI=1S/C15H19F4N3O4/c16-10-6-20-22(7-10)11-5-14(25-9-11)1-3-21(4-2-14)13(24)26-12(8-23)15(17,18)19/h6-7,11-12,23H,1-5,8-9H2/t11-,12-/m1/s1
InChIKeyDSSDRIRIOUDLOP-VXGBXAGGSA-N
XLogP1.88
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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] 3-amino-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146688522
[(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-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 149345704
[(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] (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-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502877
[(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-[methyl(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502924
methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 160942693
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506267
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 139462898

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(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) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)C[C@@H](n1cc(F)cn1)CO2.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is DSSDRIRIOUDLOP-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H19F4N3O4/c16-10-6-20-22(7-10)11-5-14(25-9-11)1-3-21(4-2-14)13(24)26-12(8-23)15(17,18)19/h6-7,11-12,23H,1-5,8-9H2/t11-,12-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 381.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135251172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).