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

C17H26F3N3O4 — CID 158213523

IUPACmethane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC.Cc1ccn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)n1
InChIInChI=1S/C16H22F3N3O4.CH4/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;1H4/t12?,13-;/m1./s1
InChIKeyGCJCBYPXFMEOOG-MGWDBEAMSA-N
MW393.41 g/mol
LogP2.68
Rot. Bonds3

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

methane;[(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 158213523) has the molecular formula C17H26F3N3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is methane;[(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 Namemethane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID158213523
Molecular FormulaC17H26F3N3O4
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC Namemethane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC.Cc1ccn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)n1
InChIInChI=1S/C16H22F3N3O4.CH4/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;1H4/t12?,13-;/m1./s1
InChIKeyGCJCBYPXFMEOOG-MGWDBEAMSA-N
XLogP2.68
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methane;[(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 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) is methane;[(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 methane;[(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 methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is C.Cc1ccn(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-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is GCJCBYPXFMEOOG-MGWDBEAMSA-N. The full InChI is InChI=1S/C16H22F3N3O4.CH4/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;1H4/t12?,13-;/m1./s1.
What are the key properties of methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
methane;[(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 393.41 g/mol, XLogP of 2.68, 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-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 158213523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).