Responsive image

Common name

[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]methanamine

IUPAC name

[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]methanamine

SMILES

NC[C@@H]1O[C@@]2(OC1)CC[C@H](CC2)C(C)(C)C

Common name

[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]methanamine

IUPAC name

[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]methanamine

SMILES

NC[C@@H]1O[C@@]2(OC1)CC[C@H](CC2)C(C)(C)C

INCHI

InChI=1S/C13H25NO2/c1-12(2,3)10-4-6-13(7-5-10)15-9-11(8-14)16-13/h10-11H,4-9,14H2,1-3H3/t10-,11-,13+/m0/s1

FORMULA

C13H25NO2

Responsive image

Common name

[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]methanamine

IUPAC name

[(2S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl]methanamine





Molecular weight

227.343

clogP

2.157

clogS

-2.370

Frequency

0.0003





HBond Acceptor

2

HBond Donor

2

Total Polar
Surface Area

44.48

Number of Rings

2

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD03266 spiroxamine Responsive image Fungicide Fungicide
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
5dgw_ligand_frag_8.mol2 5dgw 0.666667 -6.39 C1[C@H]2[C@@H](OCC1)OC[C@@H]2[NH3+] 10
1gym_ligand.mol2 1gym 0.6 -6.77 [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[NH3+])O)O)O)O)O 24
1njj_ligand.mol2 1njj 0.592105 -6.71 [C@@H]1(O[C@@H]2[C@H](C[C@@H]([NH3+])[C@@H]([C@H]2O)O[C@@H]2[C@H](O)[C@@H]([NH2+]C)[C@](O)(C)CO2)[NH3+])[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H](O1)[C@@H](O)C 35
2iyf_ligand_2_18.mol2 2iyf 0.576271 -6.04 [C@@H]1([C@@H]([C@H](C[C@H](O1)C)[NH+](C)C)O)O 12
1uz8_ligand_2_3.mol2 1uz8 0.557692 -5.60 [C@@H]1(CCC[C@H](O1)CO)OC 10
2liq_ligand_2_24.mol2 2liq 0.557692 -5.34 C(O)[C@@H]1CCC[C@H](OC)O1 10
106 , 11