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

C43H58BrF9N8O9 — CID 158500278

IUPACbicyclo[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
SMILESCBr.CC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.N#CN1C2CCC1CC(=O)C2.NC(=NO)C(F)(F)F.O=C1CC2CCC(C1)C2.O=C1CC2CCC(C1)N2c1nc(C(F)(F)F)no1.O=CC(F)(F)F
InChIInChI=1S/C12H19NO3.C10H10F3N3O2.C8H10N2O.C8H12O.C2H3F3N2O.C2HF3O.CH3Br/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;11-10(12,13)8-14-9(18-15-8)16-5-1-2-6(16)4-7(17)3-5;9-5-10-6-1-2-7(10)4-8(11)3-6;9-8-4-6-1-2-7(3-6)5-8;3-2(4,5)1(6)7-8;3-2(4,5)1-6;1-2/h8-9H,4-7H2,1-3H3;5-6H,1-4H2;6-7H,1-4H2;6-7H,1-5H2;8H,(H2,6,7);1H;1H3
InChIKeyHJUNCLICDICBJK-UHFFFAOYSA-N
MW1081.87 g/mol
LogP8.39
Rot. Bonds1

About 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

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 (PubChem CID 158500278) has the molecular formula C43H58BrF9N8O9 and a molecular weight of 1081.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebicyclo[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
PubChem CID158500278
Molecular FormulaC43H58BrF9N8O9
Molecular Weight1081.87 g/mol
Exact Mass1080.34
IUPAC Namebicyclo[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
SMILESCBr.CC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.N#CN1C2CCC1CC(=O)C2.NC(=NO)C(F)(F)F.O=C1CC2CCC(C1)C2.O=C1CC2CCC(C1)N2c1nc(C(F)(F)F)no1.O=CC(F)(F)F
InChIInChI=1S/C12H19NO3.C10H10F3N3O2.C8H10N2O.C8H12O.C2H3F3N2O.C2HF3O.CH3Br/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;11-10(12,13)8-14-9(18-15-8)16-5-1-2-6(16)4-7(17)3-5;9-5-10-6-1-2-7(10)4-8(11)3-6;9-8-4-6-1-2-7(3-6)5-8;3-2(4,5)1(6)7-8;3-2(4,5)1-6;1-2/h8-9H,4-7H2,1-3H3;5-6H,1-4H2;6-7H,1-4H2;6-7H,1-5H2;8H,(H2,6,7);1H;1H3
InChIKeyHJUNCLICDICBJK-UHFFFAOYSA-N
XLogP8.39
TPSA242.69 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.87
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[(1S,5R)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride
CID 175782206
N-tert-butyl-1-[(1R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride
CID 174238467
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
N-tert-butyl-1-[(1R,5R)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide
CID 171600992
tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 151845123
tert-butyl (5R)-3-[(5-cyano-1,2-oxazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 177148470
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride
CID 158829702
8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one
CID 15252306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CBr.CC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.N#CN1C2CCC1CC(=O)C2.NC(=NO)C(F)(F)F.O=C1CC2CCC(C1)C2.O=C1CC2CCC(C1)N2c1nc(C(F)(F)F)no1.O=CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HJUNCLICDICBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3.C10H10F3N3O2.C8H10N2O.C8H12O.C2H3F3N2O.C2HF3O.CH3Br/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;11-10(12,13)8-14-9(18-15-8)16-5-1-2-6(16)4-7(17)3-5;9-5-10-6-1-2-7(10)4-8(11)3-6;9-8-4-6-1-2-7(3-6)5-8;3-2(4,5)1(6)7-8;3-2(4,5)1-6;1-2/h8-9H,4-7H2,1-3H3;5-6H,1-4H2;6-7H,1-4H2;6-7H,1-5H2;8H,(H2,6,7);1H;1H3.
What are the key properties of 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?
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 has a molecular weight of 1081.87 g/mol, XLogP of 8.39, 1 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158500278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).