Compound: Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)-
SMILES: O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)CC2)[C@@H](c3ccccc3)CO
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Synonyms: Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (alphaS)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-, BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.S)-, RefChem:562898, Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo3.2.1oct-3-yl ester, (.alpha.S)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo3.2.1oct-3-yl ester, (alphaS)-, hyoscyamine, 101-31-5, L-Hyoscyamine, Daturine, (-)-Hyoscyamine, Duboisine, (-)-Atropine, L-Tropine tropate, (S)-(-)-Hyoscyamine, Cystospaz, l-Atropine, (S)-Atropine, Hyoscyamine (L), Levsin, Bellafoline, Hyoscyaminum, Atropine, (s)-, ENDO-ATROPINE, Tropine, (-)-tropate, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate, PX44XO846X, Levsinex SR, (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE, [3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, NSC-757064, A1EBT, (1R,3R,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl (S)-3-hydroxy-2-phenylpropanoate, (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate, (2S)-3-hydroxy-2-phenylpropanoic acid [(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester, l-Hyopscyamine, tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate, L-Hyoscamine, Hyospaz, Hyosyne, Levbid, (-)-Hycosamine, Symax Duotab, Hyoscyamine, l-, Levsin SL, (1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate, Symax SL, Symax SR, Tropic acid, (-)-, ester with tropine, Benzeneacetic acid, a-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (aS)-, OIN, SMR000718747, Hyoscyamine [USP:BAN], UNII-PX44XO846X, Hyocyamine, Daturin, Tropine, (-)-tropate (ester), (leo)-atropine, (S)atropine, HSDB 3552, 2arm, Tropine-L-tropate, (leo)-hyoscyamine, (-)-Hyoscyamin, HYO, Prestwick_273, EINECS 202-933-0, Hyoscyamine (USP), (3beta)-Hyoscyamine, (S)-(leo)-hyoscyamine, HYOSCYAMINE [MI], 5934-50-9, Prestwick3_000233, L-Hyoscyamine (Standard), HYOSCYAMINE [HSDB], HYOSCYAMINE [VANDF], HYOSCYAMINUM [HPUS], HYOSCYAMINE [MART.], SCHEMBL41316, BSPBio_000305, HYOSCYAMINE [WHO-DD], MLS001304011, MLS002154242, MLS002222193, SCHEMBL249586, BPBio1_000337, orb1310126, SCHEMBL1649244, 1alphaH,5alphaH-Tropan-3alpha-ol (-)-tropate (ester), CHEMBL1234973, CHEMBL1331216, CHEMBL2449003, CHEBI:17486, CHEBI:92712, HY-N0471R, DTXSID20941522, DTXSID80889335, HMS2095P07, HMS2231N11, HMS3712P07, HYOSCYAMINE [USP MONOGRAPH], MSK10190, BDBM50497835, MFCD00067306, AKOS015896332, AKOS016843532, Hyoscyamine dried down 100 microg/mL, CCG-220233, DB00424, EBC-616653, FH36337, NSC 757064, L-TROPIC ACID ESTER WITH TROPINE, NCGC00179608-01, AC-34425, AS-75498, 4247B, NS00066992, C02046, D00147, F14785, AH-034/21167047, Q413762, SR-01000799139, SR-01000799139-2, BRD-K40530731-001-02-5, BRD-K40530731-001-11-6, Q27464129, Hyoscine EP Impurity D; Hyoscyamine; Hyoscine Hydrobromide EP Impurity A, (1R,3s,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate, (3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate, (8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)(2R)-3-hydroxy-2-phenylpropanoate, [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate, [3(S)-endo]-a-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, 912642-93-4, Benzeneacetic acid, |A-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (|AS)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(S)-endo)-
Theoretical properties:
molecular_formula: C17H23NO3
molecular_weight: 289.4 g/mol
exact_mass: 289.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (S)-atropine is an atropine with a 2S-configuration. It is functionally related to a (S)-tropic acid. It is a conjugate base of a (S)-atropinium.
chebi: An atropine with a 2<i>S</i>-configuration.
chembl: HYOSCYAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.