2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide

C209H139Br2F4I55N7O21- — CID 160765415

IUPAC2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C1CCOC1.C1CCOC1.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)NC(C(=O)O)c1ccccc1F.CC(C)(C)OC(=O)NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1F.CC(C)(C)OC(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1F.CCOC(C)=O.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(C(=O)O)c1ccccc1F.O=C(CBr)c1ccccc1.O[C@H]1CN2CCC1CC2.[Br-]
InChIInChI=1S/C57H4.C56H6.C28H33FN2O5.C20H27FN2O4.C13H16FNO4.C8H7BrO.C8H8FNO2.C7H13NO.C4H8O2.2C4H8O.BrH.I55/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-28(2,3)36-27(34)30-25(21-11-7-8-12-22(21)29)26(33)35-24-18-31(15-13-20(24)14-16-31)17-23(32)19-9-5-4-6-10-19;1-20(2,3)27-19(25)22-17(14-6-4-5-7-15(14)21)18(24)26-16-12-23-10-8-13(16)9-11-23;1-13(2,3)19-12(18)15-10(11(16)17)8-6-4-5-7-9(8)14;9-6-8(10)7-4-2-1-3-5-7;9-6-4-2-1-3-5(6)7(10)8(11)12;9-7-5-8-3-1-6(7)2-4-8;1-3-6-4(2)5;2*1-2-4-5-3-1;;1-29-31(4)33(6)35(8)37(10)39(12)41(14)43(16)45(18)47(20)49(22)51(24)53(26)55(28)54(27)52(25)50(23)48(21)46(19)44(17)42(15)40(13)38(11)36(9)34(7)32(5)30(2)3/h1H,2H3;1-2H3;4-12,20,24-25H,13-18H2,1-3H3;4-7,13,16-17H,8-12H2,1-3H3,(H,22,25);4-7,10H,1-3H3,(H,15,18)(H,16,17);1-5H,6H2;1-4,7H,10H2,(H,11,12);6-7,9H,1-5H2;3H2,1-2H3;2*1-4H2;1H;/q;;;;;;;;;;;;-1/t;;20?,24-,25?,31?;16-,17?;;;;7-;;;;;/m..00...0...../s1
InChIKeyYORNYWMNTRAVRY-RZTWOZQKSA-N
MW10299.96 g/mol
LogP59.03
Rot. Bonds45

About 2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide

2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide (PubChem CID 160765415) has the molecular formula C209H139Br2F4I55N7O21- and a molecular weight of 10299.96 g/mol. Its IUPAC name is 2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide.

Molecular Properties

Compound Name2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide
PubChem CID160765415
Molecular FormulaC209H139Br2F4I55N7O21-
Molecular Weight10299.96 g/mol
Exact Mass10295.58
IUPAC Name2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C1CCOC1.C1CCOC1.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)NC(C(=O)O)c1ccccc1F.CC(C)(C)OC(=O)NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1F.CC(C)(C)OC(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1F.CCOC(C)=O.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(C(=O)O)c1ccccc1F.O=C(CBr)c1ccccc1.O[C@H]1CN2CCC1CC2.[Br-]
InChIInChI=1S/C57H4.C56H6.C28H33FN2O5.C20H27FN2O4.C13H16FNO4.C8H7BrO.C8H8FNO2.C7H13NO.C4H8O2.2C4H8O.BrH.I55/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-28(2,3)36-27(34)30-25(21-11-7-8-12-22(21)29)26(33)35-24-18-31(15-13-20(24)14-16-31)17-23(32)19-9-5-4-6-10-19;1-20(2,3)27-19(25)22-17(14-6-4-5-7-15(14)21)18(24)26-16-12-23-10-8-13(16)9-11-23;1-13(2,3)19-12(18)15-10(11(16)17)8-6-4-5-7-9(8)14;9-6-8(10)7-4-2-1-3-5-7;9-6-4-2-1-3-5(6)7(10)8(11)12;9-7-5-8-3-1-6(7)2-4-8;1-3-6-4(2)5;2*1-2-4-5-3-1;;1-29-31(4)33(6)35(8)37(10)39(12)41(14)43(16)45(18)47(20)49(22)51(24)53(26)55(28)54(27)52(25)50(23)48(21)46(19)44(17)42(15)40(13)38(11)36(9)34(7)32(5)30(2)3/h1H,2H3;1-2H3;4-12,20,24-25H,13-18H2,1-3H3;4-7,13,16-17H,8-12H2,1-3H3,(H,22,25);4-7,10H,1-3H3,(H,15,18)(H,16,17);1-5H,6H2;1-4,7H,10H2,(H,11,12);6-7,9H,1-5H2;3H2,1-2H3;2*1-4H2;1H;/q;;;;;;;;;;;;-1/t;;20?,24-,25?,31?;16-,17?;;;;7-;;;;;/m..00...0...../s1
InChIKeyYORNYWMNTRAVRY-RZTWOZQKSA-N
XLogP59.03
TPSA373.82 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms298
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 50010299.96
LogP ≤ 559.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze 2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide with MolForge

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What is the IUPAC name of 2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide?
The IUPAC name of 2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide (CID 160765415) is 2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide.
What is the SMILES notation for 2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide?
The canonical SMILES for 2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C1CCOC1.C1CCOC1.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)NC(C(=O)O)c1ccccc1F.CC(C)(C)OC(=O)NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1F.CC(C)(C)OC(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1F.CCOC(C)=O.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(C(=O)O)c1ccccc1F.O=C(CBr)c1ccccc1.O[C@H]1CN2CCC1CC2.[Br-].
What is the InChIKey of 2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide?
The InChIKey is YORNYWMNTRAVRY-RZTWOZQKSA-N. The full InChI is InChI=1S/C57H4.C56H6.C28H33FN2O5.C20H27FN2O4.C13H16FNO4.C8H7BrO.C8H8FNO2.C7H13NO.C4H8O2.2C4H8O.BrH.I55/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-28(2,3)36-27(34)30-25(21-11-7-8-12-22(21)29)26(33)35-24-18-31(15-13-20(24)14-16-31)17-23(32)19-9-5-4-6-10-19;1-20(2,3)27-19(25)22-17(14-6-4-5-7-15(14)21)18(24)26-16-12-23-10-8-13(16)9-11-23;1-13(2,3)19-12(18)15-10(11(16)17)8-6-4-5-7-9(8)14;9-6-8(10)7-4-2-1-3-5-7;9-6-4-2-1-3-5(6)7(10)8(11)12;9-7-5-8-3-1-6(7)2-4-8;1-3-6-4(2)5;2*1-2-4-5-3-1;;1-29-31(4)33(6)35(8)37(10)39(12)41(14)43(16)45(18)47(20)49(22)51(24)53(26)55(28)54(27)52(25)50(23)48(21)46(19)44(17)42(15)40(13)38(11)36(9)34(7)32(5)30(2)3/h1H,2H3;1-2H3;4-12,20,24-25H,13-18H2,1-3H3;4-7,13,16-17H,8-12H2,1-3H3,(H,22,25);4-7,10H,1-3H3,(H,15,18)(H,16,17);1-5H,6H2;1-4,7H,10H2,(H,11,12);6-7,9H,1-5H2;3H2,1-2H3;2*1-4H2;1H;/q;;;;;;;;;;;;-1/t;;20?,24-,25?,31?;16-,17?;;;;7-;;;;;/m..00...0...../s1.
What are the key properties of 2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide?
2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide has a molecular weight of 10299.96 g/mol, XLogP of 59.03, 45 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide is sourced from PubChem (CID 160765415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).