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

C15H20F3N3O4 — CID 126505521

IUPAC(1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(n1cccn1)CO2
InChIInChI=1S/C15H20F3N3O4/c16-15(17,18)12(9-22)25-13(23)20-6-2-14(3-7-20)8-11(10-24-14)21-5-1-4-19-21/h1,4-5,11-12,22H,2-3,6-10H2
InChIKeyGCTIONJZMHULGA-UHFFFAOYSA-N
MW363.34 g/mol
LogP1.74
Rot. Bonds3

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

(1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126505521) has the molecular formula C15H20F3N3O4 and a molecular weight of 363.34 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126505521
Molecular FormulaC15H20F3N3O4
Molecular Weight363.34 g/mol
Exact Mass363.14
IUPAC Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(n1cccn1)CO2
InChIInChI=1S/C15H20F3N3O4/c16-15(17,18)12(9-22)25-13(23)20-6-2-14(3-7-20)8-11(10-24-14)21-5-1-4-19-21/h1,4-5,11-12,22H,2-3,6-10H2
InChIKeyGCTIONJZMHULGA-UHFFFAOYSA-N
XLogP1.74
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126505521) is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CC(n1cccn1)CO2.
What is the InChIKey of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is GCTIONJZMHULGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4/c16-15(17,18)12(9-22)25-13(23)20-6-2-14(3-7-20)8-11(10-24-14)21-5-1-4-19-21/h1,4-5,11-12,22H,2-3,6-10H2.
What are the key properties of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
(1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 363.34 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126505521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).