[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

C19H27F5N2O4 — CID 126502913

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CCN(C(=O)C1CCC(F)(F)CC1)C2
InChIInChI=1S/C19H27F5N2O4/c20-18(21)3-1-13(2-4-18)15(28)26-10-7-17(12-26)5-8-25(9-6-17)16(29)30-14(11-27)19(22,23)24/h13-14,27H,1-12H2/t14-/m1/s1
InChIKeyVLAAXVMEHJBPLN-CQSZACIVSA-N
MW442.43 g/mol
LogP3.19
Rot. Bonds3

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 126502913) has the molecular formula C19H27F5N2O4 and a molecular weight of 442.43 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID126502913
Molecular FormulaC19H27F5N2O4
Molecular Weight442.43 g/mol
Exact Mass442.19
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CCN(C(=O)C1CCC(F)(F)CC1)C2
InChIInChI=1S/C19H27F5N2O4/c20-18(21)3-1-13(2-4-18)15(28)26-10-7-17(12-26)5-8-25(9-6-17)16(29)30-14(11-27)19(22,23)24/h13-14,27H,1-12H2/t14-/m1/s1
InChIKeyVLAAXVMEHJBPLN-CQSZACIVSA-N
XLogP3.19
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506061
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-amino-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146688522
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 149345704
[(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
7-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 151741390
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate
CID 126505715
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502924
[(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
cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium
CID 162618206
methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 160942693
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(5-fluoro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506267
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502765

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 126502913) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CCN(C(=O)C1CCC(F)(F)CC1)C2.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is VLAAXVMEHJBPLN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27F5N2O4/c20-18(21)3-1-13(2-4-18)15(28)26-10-7-17(12-26)5-8-25(9-6-17)16(29)30-14(11-27)19(22,23)24/h13-14,27H,1-12H2/t14-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 442.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4,4-difluorocyclohexanecarbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).