Responsive image

Common name

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

IUPAC name

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

SMILES

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

Common name

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

IUPAC name

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

SMILES

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

INCHI

InChI=1S/C13H24NO2/c1-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10,3)4/h9-12H,5-8H2,1-4H3/t10-,11+,12-

FORMULA

C13H24NO2

Responsive image

Common name

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

IUPAC name

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





Molecular weight

226.335

clogP

-0.925

clogS

-2.477

Frequency

0.0003





HBond Acceptor

2

HBond Donor

0

Total Polar
Surface Area

26.3

Number of Rings

2

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00387 Anisotropine Methylbromide Responsive image Muscarinic Antagonists; Cholinergic Antagonists; For use in conjunction with antacids or histamine H.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
1i7z_ligand_frag_1.mol2 1i7z 0.867925 -7.16 C1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)OC=O 12
2pgz_ligand_frag_1.mol2 2pgz 0.867925 -7.02 C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C 12
1q72_ligand_frag_1.mol2 1q72 0.867925 -6.48 C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C 12
2arm_ligand_1_0.mol2 2arm 0.864407 -6.16 C[N@@H+]1[C@@]23CC[C@@]12C[C@H](C3)OC(=O)C 13
1qb9_ligand_3_6.mol2 1qb9 0.8 -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 0.763636 -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 0.763636 -6.97 C(O[C@@H]1C[C@@H]2[NH2+]CC[C@H]2CC1)C 12
4ir6_ligand_2_5.mol2 4ir6 0.758065 -7.22 CC(=O)[C@H]1CC[C@@H]2C[C@@H](CC[N@@H+]12)OC1CCCCC1 19
108 , 11