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

C16H22F3N3O4 — CID 135252264

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1ccn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)n1
InChIInChI=1S/C16H22F3N3O4/c1-11-2-5-22(20-11)12-8-15(25-10-12)3-6-21(7-4-15)14(24)26-13(9-23)16(17,18)19/h2,5,12-13,23H,3-4,6-10H2,1H3/t12?,13-/m1/s1
InChIKeyAKQYXEOWPJNYSF-ZGTCLIOFSA-N
MW377.36 g/mol
LogP2.05
Rot. Bonds3

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

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135252264) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135252264
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1ccn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)n1
InChIInChI=1S/C16H22F3N3O4/c1-11-2-5-22(20-11)12-8-15(25-10-12)3-6-21(7-4-15)14(24)26-13(9-23)16(17,18)19/h2,5,12-13,23H,3-4,6-10H2,1H3/t12?,13-/m1/s1
InChIKeyAKQYXEOWPJNYSF-ZGTCLIOFSA-N
XLogP2.05
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate
CID 126502821
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502884
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126505521
[(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
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237185
[(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-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251173
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251174
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251181
[(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
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251202
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251203

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135252264) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-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-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is Cc1ccn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)n1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is AKQYXEOWPJNYSF-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H22F3N3O4/c1-11-2-5-22(20-11)12-8-15(25-10-12)3-6-21(7-4-15)14(24)26-13(9-23)16(17,18)19/h2,5,12-13,23H,3-4,6-10H2,1H3/t12?,13-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 2.05, 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] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135252264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).