(6-Hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-hydroxy-2-phenylpropanoate
PubChem CID: 2198
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| Compound Synonyms | racanisodamine, 17659-49-3, 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate, anisodamine, Raceanisodamine, 6-Hydroxy hyoscyamine, 55869-99-3, 6-Hydroxyhyoscyamine, (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate, SR-01000161872, [(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate, 134355-54-7, (6-Hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-hydroxy-2-phenylpropanoate, 6-Hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl 3-hydroxy-2-phenylpropanoate, (-)-Anisodamine, 39459-41-1, MFCD03764601, 7beta-Hydroxyhyoscyamine, WTQYWNWRJNXDEG-UHFFFAOYSA-, WTQYWNWRJNXDEG-UHFFFAOYSA-N, [(1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate, BCP13929, BCP13930, HY-N2064, JFA35554, BBL012335, CCG-18441, s5705, STK064395, AKOS001660518, AKOS005388168, AC-3381, FH44857, FR74158, NCGC00095248-01, NCGC00095248-02, DS-19740, CS-0018553, EU-0041704, O11598, SR-01000161872-3, SR-01000161872-5, (1R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate, 3-Hydroxy-2-phenyl-propionic acid 6-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester, 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl3-hydroxy-2-phenylpropanoate, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate, 7(c)micro-hydroxyhyoscyamine, Raceanisodamine, alpha-(Hydroxymethyl)benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, Tropic acid 6-hydroxy-3-tropanyl ester, 977-449-2, a-(Hydroxymethyl)-benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, Tropic acid, 6-hydroxy-3-tropanyl ester (6CI), 6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate, Racanisodamine, InChI=1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C17H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTQYWNWRJNXDEG-UHFFFAOYSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.459 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.966 |
| Compound Name | (6-Hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-hydroxy-2-phenylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 305.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 305.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.140636981818181 |
| Inchi | InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3 |
| Smiles | CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all