[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate

C21H26F3NO5 — CID 169096530

IUPAC[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate
SMILESC[N+]1(C)CC[C@@H](OC(=O)C(O)c2ccccc2C2=CCCC2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H26NO3.C2HF3O2/c1-20(2)12-11-15(13-20)23-19(22)18(21)17-10-6-5-9-16(17)14-7-3-4-8-14;3-2(4,5)1(6)7/h5-7,9-10,15,18,21H,3-4,8,11-13H2,1-2H3;(H,6,7)/q+1;/p-1/t15-,18?;/m1./s1
InChIKeyVIMXIOHLYGZDOY-BARLLYERSA-M
MW429.44 g/mol
LogP1.98
Rot. Bonds4

About [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate

[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate (PubChem CID 169096530) has the molecular formula C21H26F3NO5 and a molecular weight of 429.44 g/mol. Its IUPAC name is [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate
PubChem CID169096530
Molecular FormulaC21H26F3NO5
Molecular Weight429.44 g/mol
Exact Mass429.18
IUPAC Name[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate
SMILESC[N+]1(C)CC[C@@H](OC(=O)C(O)c2ccccc2C2=CCCC2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H26NO3.C2HF3O2/c1-20(2)12-11-15(13-20)23-19(22)18(21)17-10-6-5-9-16(17)14-7-3-4-8-14;3-2(4,5)1(6)7/h5-7,9-10,15,18,21H,3-4,8,11-13H2,1-2H3;(H,6,7)/q+1;/p-1/t15-,18?;/m1./s1
InChIKeyVIMXIOHLYGZDOY-BARLLYERSA-M
XLogP1.98
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate (CID 169096530) is [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate is C[N+]1(C)CC[C@@H](OC(=O)C(O)c2ccccc2C2=CCCC2)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate?
The InChIKey is VIMXIOHLYGZDOY-BARLLYERSA-M. The full InChI is InChI=1S/C19H26NO3.C2HF3O2/c1-20(2)12-11-15(13-20)23-19(22)18(21)17-10-6-5-9-16(17)14-7-3-4-8-14;3-2(4,5)1(6)7/h5-7,9-10,15,18,21H,3-4,8,11-13H2,1-2H3;(H,6,7)/q+1;/p-1/t15-,18?;/m1./s1.
What are the key properties of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate?
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate has a molecular weight of 429.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-[2-(cyclopenten-1-yl)phenyl]-2-hydroxyacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 169096530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).