1.0 2010-04-08 22:09:40 UTC 2019-11-26 03:04:59 UTC FDB011493 3alpha-Tigloyloxytropane N-oxide Alkaloid from Physalis alkekengi (winter cherry). 3alpha-Tigloyloxytropane N-oxide is found in fruits. 3a-Tigloyloxytropane N-oxide C13H21NO3 239.3107 239.152143543 8-methyl-8-oxo-8λ⁵-azabicyclo[3.2.1]octan-3-yl (2E)-2-methylbut-2-enoate 8-methyl-8-oxo-8λ⁵-azabicyclo[3.2.1]octan-3-yl (2E)-2-methylbut-2-enoate C\C=C(/C)C(=O)OC1CC2CCC(C1)N2(C)=O InChI=1S/C13H21NO3/c1-4-9(2)13(15)17-12-7-10-5-6-11(8-12)14(10,3)16/h4,10-12H,5-8H2,1-3H3/b9-4+ VNARLHBYSZUQEN-RUDMXATFSA-N belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Tropane alkaloids Organic compounds Alkaloids and derivatives Tropane alkaloids Aliphatic heteropolycyclic compounds Azacyclic compounds Carbonyl compounds Enoate esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives N-alkylpyrrolidines Organic oxides Organic zwitterions Organopnictogen compounds Piperidines Trialkyl amine oxides Trisubstituted amine oxides and derivatives Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Azacycle Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives N-alkylpyrrolidine N-oxide Organic nitrogen compound Organic oxide Organic oxygen compound Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperidine Pyrrolidine Trialkyl amine oxide Trisubstituted n-oxide Tropane alkaloid logp -0.19 ALOGPS logs -2.79 ALOGPS solubility 3.92e-01 g/l ALOGPS melting_point Mp 185-186° dec. logp 1.12 ChemAxon pka_strongest_acidic 19.65 ChemAxon pka_strongest_basic 2.54 ChemAxon iupac 8-methyl-8-oxo-8λ⁵-azabicyclo[3.2.1]octan-3-yl (2E)-2-methylbut-2-enoate ChemAxon average_mass 239.3107 ChemAxon mono_mass 239.152143543 ChemAxon smiles C\C=C(/C)C(=O)OC1CC2CCC(C1)N2(C)=O ChemAxon formula C13H21NO3 ChemAxon inchi InChI=1S/C13H21NO3/c1-4-9(2)13(15)17-12-7-10-5-6-11(8-12)14(10,3)16/h4,10-12H,5-8H2,1-3H3/b9-4+ ChemAxon inchikey VNARLHBYSZUQEN-RUDMXATFSA-N ChemAxon polar_surface_area 53.18 ChemAxon refractivity 66.47 ChemAxon polarizability 26.18 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15133 Specdb::CMs 153101 Specdb::MsMs 299584 Specdb::MsMs 299585 Specdb::MsMs 299586 Specdb::MsMs 341623 Specdb::MsMs 341624 Specdb::MsMs 341625 Specdb::MsMs 2773478 Specdb::MsMs 2773479 Specdb::MsMs 2773480 Specdb::MsMs 2905332 Specdb::MsMs 2905333 Specdb::MsMs 2905334 Specdb::NmrOneD 119998 Specdb::NmrOneD 119999 Specdb::NmrOneD 120000 Specdb::NmrOneD 120001 Specdb::NmrOneD 120002 Specdb::NmrOneD 120003 Specdb::NmrOneD 120004 Specdb::NmrOneD 120005 Specdb::NmrOneD 120006 Specdb::NmrOneD 120007 Specdb::NmrOneD 120008 Specdb::NmrOneD 120009 Specdb::NmrOneD 120010 Specdb::NmrOneD 120011 Specdb::NmrOneD 120012 Specdb::NmrOneD 120013 Specdb::NmrOneD 120014 Specdb::NmrOneD 120015 Specdb::NmrOneD 120016 Specdb::NmrOneD 120017 HMDB33454 #<Reference:0x000055ce326422f0> Fruits Unknown generic