methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C20H32F3N3O4 — CID 160795738

IUPACmethane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC.CC(C)(C)c1ccn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)n1
InChIInChI=1S/C19H28F3N3O4.CH4/c1-17(2,3)14-4-7-25(23-14)13-10-18(28-12-13)5-8-24(9-6-18)16(27)29-15(11-26)19(20,21)22;/h4,7,13,15,26H,5-6,8-12H2,1-3H3;1H4/t13?,15-;/m1./s1
InChIKeySCKNMGUYCKELAP-UQKHFXBCSA-N
MW435.49 g/mol
LogP3.67
Rot. Bonds3

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

methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 160795738) has the molecular formula C20H32F3N3O4 and a molecular weight of 435.49 g/mol. Its IUPAC name is methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID160795738
Molecular FormulaC20H32F3N3O4
Molecular Weight435.49 g/mol
Exact Mass435.23
IUPAC Namemethane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC.CC(C)(C)c1ccn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)n1
InChIInChI=1S/C19H28F3N3O4.CH4/c1-17(2,3)14-4-7-25(23-14)13-10-18(28-12-13)5-8-24(9-6-18)16(27)29-15(11-26)19(20,21)22;/h4,7,13,15,26H,5-6,8-12H2,1-3H3;1H4/t13?,15-;/m1./s1
InChIKeySCKNMGUYCKELAP-UQKHFXBCSA-N
XLogP3.67
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.67
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-(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
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251234
[(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
methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 158213523
Tert-butyl 5-hydroxyspiro[5,6-dihydropyrrolo[1,2-b]pyrazole-4,4'-piperidine]-1'-carboxylate
CID 146477531
Ethane;2,2,2-trihydroxyethyl 2-[4-[2-(hydroxymethyl)pyrazol-3-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 172245193
Tert-butyl 3-[1-hydroxy-3-(2-methylpyrazol-3-yl)propyl]morpholine-4-carboxylate
CID 103554269
Tert-butyl 4-hydroxy-3-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine-1-carboxylate
CID 104928490
rac-tert-butyl (3R,4S)-3-hydroxy-4-[(1-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 165591058
tert-butyl 3-hydroxy-4-[(1-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 165594975

Frequently Asked Questions

What is the IUPAC name of methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methane;[(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 160795738) is methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is C.CC(C)(C)c1ccn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)n1.
What is the InChIKey of methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is SCKNMGUYCKELAP-UQKHFXBCSA-N. The full InChI is InChI=1S/C19H28F3N3O4.CH4/c1-17(2,3)14-4-7-25(23-14)13-10-18(28-12-13)5-8-24(9-6-18)16(27)29-15(11-26)19(20,21)22;/h4,7,13,15,26H,5-6,8-12H2,1-3H3;1H4/t13?,15-;/m1./s1.
What are the key properties of methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 435.49 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 160795738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).