[(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

C29H35F3N2O8S — CID 10145904

About [(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

[(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 (PubChem CID 10145904) has the molecular formula C29H35F3N2O8S and a molecular weight of 628.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 10145904
• Molecular Formula: C29H35F3N2O8S
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.21
• IUPAC Name: [(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
• SMILES: O=C(O[C@H]1C[N+]2(CCCOc3ccc([N+](=O)[O-])cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H35N2O6S.C2HF3O2/c30-26(27(31,21-5-1-2-6-21)25-7-3-18-36-25)35-24-19-29(15-12-20(24)13-16-29)14-4-17-34-23-10-8-22(9-11-23)28(32)33;3-2(4,5)1(6)7/h3,7-11,18,20-21,24,31H,1-2,4-6,12-17,19H2;(H,6,7)/q+1;/p-1/t20?,24-,27+,29?;/m0./s1
• InChIKey: MRITUWHKIYEGFR-AUMKFSQYSA-M
• XLogP: 3.95
• TPSA: 139.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is O=C(O[C@H]1C[N+]2(CCCOc3ccc([N+](=O)[O-])cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(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?

The InChIKey is MRITUWHKIYEGFR-AUMKFSQYSA-M. The full InChI is InChI=1S/C27H35N2O6S.C2HF3O2/c30-26(27(31,21-5-1-2-6-21)25-7-3-18-36-25)35-24-19-29(15-12-20(24)13-16-29)14-4-17-34-23-10-8-22(9-11-23)28(32)33;3-2(4,5)1(6)7/h3,7-11,18,20-21,24,31H,1-2,4-6,12-17,19H2;(H,6,7)/q+1;/p-1/t20?,24-,27+,29?;/m0./s1.

What are the key properties of [(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?

[(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 has a molecular weight of 628.67 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 10145904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).