Tropigline
PubChem CID: 12444363
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| Compound Synonyms | tigloidin, Tropigline, Tigloidine, 495-83-0, Tiglylpseudotropine, Tropiglina, Tropiglinum, Tropintiglinat, Tigloidina, Tropyl 2,3-dimethylacrylate, Tigloyltropine, Tropigline [INN:BAN], UNII-5O258V0L5T, 5O258V0L5T, 3.beta.-Tigloyloxytropane, 3alpha-Tropanyl (E)-2-methylcrotonat, 533-08-4, 75GK1SV4EI, [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate, [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enoate, Tigloidinum, TIGLYLTROPEINE, Tigloidine [INN:BAN], Tigloidinum [INN-Latin], Tigloidina [INN-Spanish], UNII-75GK1SV4EI, 3-tigloyloxytropane, EINECS 207-810-5, 3alpha-Tigloyloxytropane, TIGLOIDINE [MI], TIGLOIDINE [INN], TROPIGLINE [INN], Tigloyl pseudotropine, Tiglylpseudotropine, Tiglyssin, 3.alpha.-Tigloyloxytropane, TIGLOIDINE [WHO-DD], SCHEMBL932922, SCHEMBL2233976, CHEMBL2107120, CHEMBL2107196, 2-Butenoic acid, 2-methyl-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester,[1a,3b(E),5a]-, UVHGSMZRSVGWDJ-LKQNJMEQSA-N, UVHGSMZRSVGWDJ-WJKWMCMVSA-N, UVHGSMZRSVGWDJ-ZCFDAEMWSA-N, DTXSID601023601, DTXSID901023824, HY-U00082, AKOS040740369, Tigloidine (3-beta-Tigloyloxytropane), CS-6695, Tropigline (3-alpha-Tigloyloxytropane), DA-78471, MS-23254, TIGLIC ACID 3.ALPHA.-TROPANYL ESTER, TIGLIC ACID ESTER WITH PSEUDOTROPINE, NS00094399, G12749, Q27262615, (E)-1.ALPHA.H,5.ALPHA.H-TROPAN-3.BETA.-OL 2-METHYLCROTONATE, (8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-YL) (E)-2-METHYLBUT-2-ENOATE, 2-METHYL-2-BUTENOIC ACID (1.ALPHA.,3.ALPHA.(E),5.ALPHA.0- 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, CROTONIC ACID, 2-METHYL-, 1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-YL ESTER, (E)- 3.ALPHA. |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | C/C=C/C=O)OCC[C@@H]CC[C@H]C7)N5C))))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H21NO2 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | UVHGSMZRSVGWDJ-ZCFDAEMWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-alpha-tigloyloxytropane, 3alpha-tigloyloxytropane, 3beta-tigloyloxytropane (tigloidine), 3α-tigloyloxytropane, tigloidine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CN(C)C |
| Compound Name | Tropigline |
| Exact Mass | 223.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 223.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12? |
| Smiles | C/C=C(\C)/C(=O)OC1C[C@H]2CC[C@@H](C1)N2C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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