tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane

C168H200ClF15I4N20O35S2 — CID 159064038

IUPACtert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane
SMILESC#Cc1ccccc1CC(=O)OC.CC(C)(C)OC(=O)N1C=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1C=C(c2ccc([N+](=O)[O-])cc2)CC1.CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])cc2)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1.COC(=O)Cc1ccccc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)C3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCN(C(=O)OC(C)(C)C)C3)cc2)ncc1C(F)(F)F.II(I)I
InChIInChI=1S/C32H36F3N3O4.C31H31F3N4O4.C20H22ClF3N4O2.2C15H18N2O4.C15H22N2O2.C11H10O2.2C10H14F3NO5S.C9H15NO3.I4/c1-31(2,3)42-30(40)38-16-15-25(20-38)23-11-9-21(10-12-23)17-28-36-19-26(32(33,34)35)27(37-28)14-13-22-7-5-6-8-24(22)18-29(39)41-4;1-30(2,3)42-29(40)38-16-15-23(19-38)21-9-12-24(13-10-21)36-28-35-18-25(31(32,33)34)26(37-28)14-11-20-7-5-6-8-22(20)17-27(39)41-4;1-19(2,3)30-18(29)28-9-8-13(11-28)12-4-6-14(7-5-12)26-17-25-10-15(16(21)27-17)20(22,23)24;2*1-15(2,3)21-14(18)16-9-8-12(10-16)11-4-6-13(7-5-11)17(19)20;1-15(2,3)19-14(18)17-9-8-12(10-17)11-4-6-13(16)7-5-11;1-3-9-6-4-5-7-10(9)8-11(12)13-2;2*1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-4(2)3/h5-12,19,25H,13-18,20H2,1-4H3;5-10,12-13,18,23H,15-17,19H2,1-4H3,(H,35,36,37);4-7,10,13H,8-9,11H2,1-3H3,(H,25,26,27);4-7,10H,8-9H2,1-3H3;4-8H,9-10H2,1-3H3;4-7,12H,8-10,16H2,1-3H3;1,4-7H,8H2,2H3;6H,4-5H2,1-3H3;4H,5-6H2,1-3H3;4-6H2,1-3H3;
InChIKeyJYVFWMOJEUZUDC-UHFFFAOYSA-N
MW3951.73 g/mol
LogP38.25
Rot. Bonds27

About tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane

tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane (PubChem CID 159064038) has the molecular formula C168H200ClF15I4N20O35S2 and a molecular weight of 3951.73 g/mol. Its IUPAC name is tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane.

Molecular Properties

Compound Nametert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane
PubChem CID159064038
Molecular FormulaC168H200ClF15I4N20O35S2
Molecular Weight3951.73 g/mol
Exact Mass3948.96
IUPAC Nametert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane
SMILESC#Cc1ccccc1CC(=O)OC.CC(C)(C)OC(=O)N1C=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1C=C(c2ccc([N+](=O)[O-])cc2)CC1.CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])cc2)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1.COC(=O)Cc1ccccc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)C3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCN(C(=O)OC(C)(C)C)C3)cc2)ncc1C(F)(F)F.II(I)I
InChIInChI=1S/C32H36F3N3O4.C31H31F3N4O4.C20H22ClF3N4O2.2C15H18N2O4.C15H22N2O2.C11H10O2.2C10H14F3NO5S.C9H15NO3.I4/c1-31(2,3)42-30(40)38-16-15-25(20-38)23-11-9-21(10-12-23)17-28-36-19-26(32(33,34)35)27(37-28)14-13-22-7-5-6-8-24(22)18-29(39)41-4;1-30(2,3)42-29(40)38-16-15-23(19-38)21-9-12-24(13-10-21)36-28-35-18-25(31(32,33)34)26(37-28)14-11-20-7-5-6-8-22(20)17-27(39)41-4;1-19(2,3)30-18(29)28-9-8-13(11-28)12-4-6-14(7-5-12)26-17-25-10-15(16(21)27-17)20(22,23)24;2*1-15(2,3)21-14(18)16-9-8-12(10-16)11-4-6-13(7-5-11)17(19)20;1-15(2,3)19-14(18)17-9-8-12(10-17)11-4-6-13(16)7-5-11;1-3-9-6-4-5-7-10(9)8-11(12)13-2;2*1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-4(2)3/h5-12,19,25H,13-18,20H2,1-4H3;5-10,12-13,18,23H,15-17,19H2,1-4H3,(H,35,36,37);4-7,10,13H,8-9,11H2,1-3H3,(H,25,26,27);4-7,10H,8-9H2,1-3H3;4-8H,9-10H2,1-3H3;4-7,12H,8-10,16H2,1-3H3;1,4-7H,8H2,2H3;6H,4-5H2,1-3H3;4H,5-6H2,1-3H3;4-6H2,1-3H3;
InChIKeyJYVFWMOJEUZUDC-UHFFFAOYSA-N
XLogP38.25
TPSA662.27 Ų
H-Bond Donors3
H-Bond Acceptors44
Rotatable Bonds27
Heavy Atoms245
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003951.73
LogP ≤ 538.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 157360177
CID 157360177
CID 159669940
CID 159669940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane?
The IUPAC name of tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane (CID 159064038) is tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane.
What is the SMILES notation for tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane?
The canonical SMILES for tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane is C#Cc1ccccc1CC(=O)OC.CC(C)(C)OC(=O)N1C=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)N1C=C(c2ccc([N+](=O)[O-])cc2)CC1.CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])cc2)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1.COC(=O)Cc1ccccc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)C3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCN(C(=O)OC(C)(C)C)C3)cc2)ncc1C(F)(F)F.II(I)I.
What is the InChIKey of tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane?
The InChIKey is JYVFWMOJEUZUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O4.C31H31F3N4O4.C20H22ClF3N4O2.2C15H18N2O4.C15H22N2O2.C11H10O2.2C10H14F3NO5S.C9H15NO3.I4/c1-31(2,3)42-30(40)38-16-15-25(20-38)23-11-9-21(10-12-23)17-28-36-19-26(32(33,34)35)27(37-28)14-13-22-7-5-6-8-24(22)18-29(39)41-4;1-30(2,3)42-29(40)38-16-15-23(19-38)21-9-12-24(13-10-21)36-28-35-18-25(31(32,33)34)26(37-28)14-11-20-7-5-6-8-22(20)17-27(39)41-4;1-19(2,3)30-18(29)28-9-8-13(11-28)12-4-6-14(7-5-12)26-17-25-10-15(16(21)27-17)20(22,23)24;2*1-15(2,3)21-14(18)16-9-8-12(10-16)11-4-6-13(7-5-11)17(19)20;1-15(2,3)19-14(18)17-9-8-12(10-17)11-4-6-13(16)7-5-11;1-3-9-6-4-5-7-10(9)8-11(12)13-2;2*1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-4(2)3/h5-12,19,25H,13-18,20H2,1-4H3;5-10,12-13,18,23H,15-17,19H2,1-4H3,(H,35,36,37);4-7,10,13H,8-9,11H2,1-3H3,(H,25,26,27);4-7,10H,8-9H2,1-3H3;4-8H,9-10H2,1-3H3;4-7,12H,8-10,16H2,1-3H3;1,4-7H,8H2,2H3;6H,4-5H2,1-3H3;4H,5-6H2,1-3H3;4-6H2,1-3H3;.
What are the key properties of tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane?
tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane has a molecular weight of 3951.73 g/mol, XLogP of 38.25, 27 rotatable bonds, 3 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)-2,3-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate;methyl 2-(2-ethynylphenyl)acetate;triiodo-λ3-iodane is sourced from PubChem (CID 159064038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).