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

C18H24F3N3O4 — CID 135251183

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C3CC3)cn1)CO2
InChIInChI=1S/C18H24F3N3O4/c19-18(20,21)15(10-25)28-16(26)23-5-3-17(4-6-23)7-14(11-27-17)24-9-13(8-22-24)12-1-2-12/h8-9,12,14-15,25H,1-7,10-11H2/t14?,15-/m1/s1
InChIKeyWFLRTDFFRUSYQM-YSSOQSIOSA-N
MW403.40 g/mol
LogP2.62
Rot. Bonds4

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

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135251183) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135251183
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C3CC3)cn1)CO2
InChIInChI=1S/C18H24F3N3O4/c19-18(20,21)15(10-25)28-16(26)23-5-3-17(4-6-23)7-14(11-27-17)24-9-13(8-22-24)12-1-2-12/h8-9,12,14-15,25H,1-7,10-11H2/t14?,15-/m1/s1
InChIKeyWFLRTDFFRUSYQM-YSSOQSIOSA-N
XLogP2.62
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135251183) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-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] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CC(n1cc(C3CC3)cn1)CO2.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is WFLRTDFFRUSYQM-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c19-18(20,21)15(10-25)28-16(26)23-5-3-17(4-6-23)7-14(11-27-17)24-9-13(8-22-24)12-1-2-12/h8-9,12,14-15,25H,1-7,10-11H2/t14?,15-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 2.62, 4 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] 3-(4-cyclopropylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135251183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).