Responsive image

Common name

[(1R,5S)-8,8-dimethyl-8λ4-azabicyclo[3.2.1]octan-3-yl] 2-hydroxyacetate

IUPAC name

[(1R,5S)-8,8-dimethyl-8λ4-azabicyclo[3.2.1]octan-3-yl] 2-hydroxyacetate

SMILES

C12[N](C(CC1)CC(C2)OC(=O)CO)(C)C

Common name

[(1R,5S)-8,8-dimethyl-8λ4-azabicyclo[3.2.1]octan-3-yl] 2-hydroxyacetate

IUPAC name

[(1R,5S)-8,8-dimethyl-8λ4-azabicyclo[3.2.1]octan-3-yl] 2-hydroxyacetate

SMILES

C12[N](C(CC1)CC(C2)OC(=O)CO)(C)C

INCHI

InChI=1S/C11H20NO3/c1-12(2)8-3-4-9(12)6-10(5-8)15-11(14)7-13/h8-10,13H,3-7H2,1-2H3/t8-,9+,10+

FORMULA

C11H20NO3

Responsive image

Common name

[(1R,5S)-8,8-dimethyl-8λ4-azabicyclo[3.2.1]octan-3-yl] 2-hydroxyacetate

IUPAC name

[(1R,5S)-8,8-dimethyl-8λ4-azabicyclo[3.2.1]octan-3-yl] 2-hydroxyacetate





Molecular weight

214.281

clogP

-2.102

clogS

-1.484

Frequency

0.0003





HBond Acceptor

3

HBond Donor

1

Total Polar
Surface Area

46.53

Number of Rings

2

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00589 Homatropine Methylbromide Responsive image Muscarinic Antagonists; Antispasmodics; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Used in conjunction with antacids or histamine H2-receptor antagonists in the treatment of peptic ulcers, gastric ulcers and duodenal ulcers, to reduce further gastric acid secretion and delay gastric emptying.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
2arm_ligand_1_0.mol2 2arm 0.822581 -6.16 C[N@@H+]1[C@@]23CC[C@@]12C[C@H](C3)OC(=O)C 13
1i7z_ligand_frag_1.mol2 1i7z 0.821429 -7.16 C1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)OC=O 12
2pgz_ligand_frag_1.mol2 2pgz 0.821429 -7.02 C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C 12
1q72_ligand_frag_1.mol2 1q72 0.821429 -6.48 C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C 12
1qb9_ligand_3_6.mol2 1qb9 0.728814 -6.90 C1(CC[NH2+]CC1)O[C@@H]1CC[C@H]2[C@H]([N@@H+](C)[C@@H]3[C@@H]2CCCC3)C1 21
2iog_ligand_4_321.mol2 2iog 0.724138 -7.25 C(O[C@@H]1C[C@@H]2[NH2+]C[C@H](C)[C@H]2CC1)C 13
2iog_ligand_3_161.mol2 2iog 0.724138 -6.97 C(O[C@@H]1C[C@@H]2[NH2+]CC[C@H]2CC1)C 12
4gmc_ligand_1_1.mol2 4gmc 0.688525 -6.85 C[N@H+]1[C@@H]2CCCC[C@@H]2C[C@@H]1[C@H]1CCOC1 15
100 , 11