5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide

C37H50F9N9O9 — CID 162137406

IUPAC5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide
SMILESCC(C)(C)OC(=O)N1CC2(CC(C(=O)O)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(c3nc(C(F)(F)F)no3)C2)C1.FC(F)(F)c1noc(C2CC3(CNC3)C2)n1.NC(=NO)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3.C12H19NO4.C9H10F3N3O.C2H3F3N2O/c1-12(2,3)22-11(21)20-6-13(7-20)4-8(5-13)9-18-10(19-23-9)14(15,16)17;1-11(2,3)17-10(16)13-6-12(7-13)4-8(5-12)9(14)15;10-9(11,12)7-14-6(16-15-7)5-1-8(2-5)3-13-4-8;3-2(4,5)1(6)7-8/h8H,4-7H2,1-3H3;8H,4-7H2,1-3H3,(H,14,15);5,13H,1-4H2;8H,(H2,6,7)
InChIKeyZJLXSWQIAJTRKC-UHFFFAOYSA-N
MW935.84 g/mol
LogP6.77
Rot. Bonds3

About 5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide

5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide (PubChem CID 162137406) has the molecular formula C37H50F9N9O9 and a molecular weight of 935.84 g/mol. Its IUPAC name is 5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide
PubChem CID162137406
Molecular FormulaC37H50F9N9O9
Molecular Weight935.84 g/mol
Exact Mass935.36
IUPAC Name5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide
SMILESCC(C)(C)OC(=O)N1CC2(CC(C(=O)O)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(c3nc(C(F)(F)F)no3)C2)C1.FC(F)(F)c1noc(C2CC3(CNC3)C2)n1.NC(=NO)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3.C12H19NO4.C9H10F3N3O.C2H3F3N2O/c1-12(2,3)22-11(21)20-6-13(7-20)4-8(5-13)9-18-10(19-23-9)14(15,16)17;1-11(2,3)17-10(16)13-6-12(7-13)4-8(5-12)9(14)15;10-9(11,12)7-14-6(16-15-7)5-1-8(2-5)3-13-4-8;3-2(4,5)1(6)7-8/h8H,4-7H2,1-3H3;8H,4-7H2,1-3H3,(H,14,15);5,13H,1-4H2;8H,(H2,6,7)
InChIKeyZJLXSWQIAJTRKC-UHFFFAOYSA-N
XLogP6.77
TPSA244.86 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.84
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide with MolForge

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Related Compounds

bis(tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 50902214
tert-butyl 6-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 158081804
tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 175893648
tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533050
bicyclo[3.2.1]octan-3-one;bromomethane;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;3-oxo-8-azabicyclo[3.2.1]octane-8-carbonitrile;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoro-N'-hydroxyethanimidamide;8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-one
CID 158500278
5-spiro[3.3]heptan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 160735530
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746030
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane
CID 161147767
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170578230

Frequently Asked Questions

What is the IUPAC name of 5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide?
The IUPAC name of 5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide (CID 162137406) is 5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide.
What is the SMILES notation for 5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide?
The canonical SMILES for 5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide is CC(C)(C)OC(=O)N1CC2(CC(C(=O)O)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(c3nc(C(F)(F)F)no3)C2)C1.FC(F)(F)c1noc(C2CC3(CNC3)C2)n1.NC(=NO)C(F)(F)F.
What is the InChIKey of 5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide?
The InChIKey is ZJLXSWQIAJTRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3.C12H19NO4.C9H10F3N3O.C2H3F3N2O/c1-12(2,3)22-11(21)20-6-13(7-20)4-8(5-13)9-18-10(19-23-9)14(15,16)17;1-11(2,3)17-10(16)13-6-12(7-13)4-8(5-12)9(14)15;10-9(11,12)7-14-6(16-15-7)5-1-8(2-5)3-13-4-8;3-2(4,5)1(6)7-8/h8H,4-7H2,1-3H3;8H,4-7H2,1-3H3,(H,14,15);5,13H,1-4H2;8H,(H2,6,7).
What are the key properties of 5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide?
5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide has a molecular weight of 935.84 g/mol, XLogP of 6.77, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole;tert-butyl 6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;2,2,2-trifluoro-N'-hydroxyethanimidamide is sourced from PubChem (CID 162137406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).