8-Azabicyclo(3.2.1)octan-3-yl 3,4-dimethoxybenzoate
PubChem CID: 279064
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| Compound Synonyms | Convolvine, 537-30-4, 8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate, 8-Azabicyclo[3.2.1]oct-3-yl 3,4-dimethoxybenzoate, DTXSID30968462, 307974-65-8, 8-Azabicyclo(3.2.1)octan-3-yl 3,4-dimethoxybenzoate, Convolvin, Veratroylnortropine, ST023278, Veratric acid, 3.alpha.-nortropanyl ester, ChemDiv2_002222, Oprea1_486207, CHEBI:3870, HDLNHIIKSUHARQ-UHFFFAOYSA-N, DTXCID501396037, HMS1375E22, AAA53730, NSC129222, STK676741, AKOS005224297, FS-6676, NSC-129222, 1ST169573, DB-081891, NS00094392, AJ-738/21233014, SR-01000530605, SR-01000530605-1, Q27106224, 8-Azabicyclo[3.2.1]oct-3-yl 3,4-dimethoxybenzoate #, Benzoic acid,4-dimethoxy-, 8-azabicyclo[3.2.1]oct-3-yl ester, endo-, 814-109-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C2)C1)C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | COcccccc6OC)))))C=O)OCCCCCCC7)N5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CC2CCC(C1)N2)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H21NO4 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2)c1ccccc1 |
| Inchi Key | HDLNHIIKSUHARQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | convolvine |
| Esol Class | Soluble |
| Functional Groups | CNC, cC(=O)OC, cOC |
| Compound Name | 8-Azabicyclo(3.2.1)octan-3-yl 3,4-dimethoxybenzoate |
| Exact Mass | 291.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 291.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Prostratus (Plant) Rel Props:Reference:ISBN:9788172362133