[(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

C94H109F14N3O18S3 — CID 142151262

IUPAC[(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESO=C(O[C@H]1C[N+]2(CCCOc3ccc(-c4ccccc4)cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3F)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCCOc3cccc(C(F)(F)F)c3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C33H40NO4S.C28H35F3NO4S.C27H34F2NO4S.3C2HF3O2/c35-32(33(36,28-10-4-5-11-28)31-12-6-23-39-31)38-30-24-34(20-17-27(30)18-21-34)19-7-22-37-29-15-13-26(14-16-29)25-8-2-1-3-9-25;29-28(30,31)22-8-3-9-23(18-22)35-16-5-13-32-14-11-20(12-15-32)24(19-32)36-26(33)27(34,21-6-1-2-7-21)25-10-4-17-37-25;28-21-8-9-23(22(29)17-21)33-15-4-12-30-13-10-19(11-14-30)24(18-30)34-26(31)27(32,20-5-1-2-6-20)25-7-3-16-35-25;3*3-2(4,5)1(6)7/h1-3,6,8-9,12-16,23,27-28,30,36H,4-5,7,10-11,17-22,24H2;3-4,8-10,17-18,20-21,24,34H,1-2,5-7,11-16,19H2;3,7-9,16-17,19-20,24,32H,1-2,4-6,10-15,18H2;3*(H,6,7)/q3*+1;;;/p-3/t27?,30-,33+,34?;20?,24-,27+,32?;19?,24-,27+,30?;;;/m000.../s1
InChIKeyCRWXBFOYWGLGSQ-HNJOCKOBSA-K
MW1931.08 g/mol
LogP15.10
Rot. Bonds28

About [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

[(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 142151262) has the molecular formula C94H109F14N3O18S3 and a molecular weight of 1931.08 g/mol. Its IUPAC name is [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID142151262
Molecular FormulaC94H109F14N3O18S3
Molecular Weight1931.08 g/mol
Exact Mass1929.66
IUPAC Name[(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESO=C(O[C@H]1C[N+]2(CCCOc3ccc(-c4ccccc4)cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3F)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCCOc3cccc(C(F)(F)F)c3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C33H40NO4S.C28H35F3NO4S.C27H34F2NO4S.3C2HF3O2/c35-32(33(36,28-10-4-5-11-28)31-12-6-23-39-31)38-30-24-34(20-17-27(30)18-21-34)19-7-22-37-29-15-13-26(14-16-29)25-8-2-1-3-9-25;29-28(30,31)22-8-3-9-23(18-22)35-16-5-13-32-14-11-20(12-15-32)24(19-32)36-26(33)27(34,21-6-1-2-7-21)25-10-4-17-37-25;28-21-8-9-23(22(29)17-21)33-15-4-12-30-13-10-19(11-14-30)24(18-30)34-26(31)27(32,20-5-1-2-6-20)25-7-3-16-35-25;3*3-2(4,5)1(6)7/h1-3,6,8-9,12-16,23,27-28,30,36H,4-5,7,10-11,17-22,24H2;3-4,8-10,17-18,20-21,24,34H,1-2,5-7,11-16,19H2;3,7-9,16-17,19-20,24,32H,1-2,4-6,10-15,18H2;3*(H,6,7)/q3*+1;;;/p-3/t27?,30-,33+,34?;20?,24-,27+,32?;19?,24-,27+,30?;;;/m000.../s1
InChIKeyCRWXBFOYWGLGSQ-HNJOCKOBSA-K
XLogP15.10
TPSA287.67 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001931.08
LogP ≤ 515.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate with MolForge

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Related Compounds

bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)
CID 159665001
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide
CID 142151282
[(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
CID 66959435
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254
[(3R)-1-[3-(4-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
CID 10145904
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 69091748
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 10281378
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 10303956
[1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 90998860
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate
CID 10145017
[1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 134272436
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
CID 10301703

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (CID 142151262) is [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is O=C(O[C@H]1C[N+]2(CCCOc3ccc(-c4ccccc4)cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3F)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCCOc3cccc(C(F)(F)F)c3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is CRWXBFOYWGLGSQ-HNJOCKOBSA-K. The full InChI is InChI=1S/C33H40NO4S.C28H35F3NO4S.C27H34F2NO4S.3C2HF3O2/c35-32(33(36,28-10-4-5-11-28)31-12-6-23-39-31)38-30-24-34(20-17-27(30)18-21-34)19-7-22-37-29-15-13-26(14-16-29)25-8-2-1-3-9-25;29-28(30,31)22-8-3-9-23(18-22)35-16-5-13-32-14-11-20(12-15-32)24(19-32)36-26(33)27(34,21-6-1-2-7-21)25-10-4-17-37-25;28-21-8-9-23(22(29)17-21)33-15-4-12-30-13-10-19(11-14-30)24(18-30)34-26(31)27(32,20-5-1-2-6-20)25-7-3-16-35-25;3*3-2(4,5)1(6)7/h1-3,6,8-9,12-16,23,27-28,30,36H,4-5,7,10-11,17-22,24H2;3-4,8-10,17-18,20-21,24,34H,1-2,5-7,11-16,19H2;3,7-9,16-17,19-20,24,32H,1-2,4-6,10-15,18H2;3*(H,6,7)/q3*+1;;;/p-3/t27?,30-,33+,34?;20?,24-,27+,32?;19?,24-,27+,30?;;;/m000.../s1.
What are the key properties of [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
[(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 1931.08 g/mol, XLogP of 15.10, 28 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 142151262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).