[(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C30H36F3NO5 — CID 67196644

IUPAC[(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESCCCCCC#CC[N+]1(C)CCC[C@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H36NO3.C2HF3O2/c1-3-4-5-6-7-14-21-29(2)22-15-20-26(29)23-32-27(30)28(31,24-16-10-8-11-17-24)25-18-12-9-13-19-25;3-2(4,5)1(6)7/h8-13,16-19,26,31H,3-6,15,20-23H2,1-2H3;(H,6,7)/q+1;/p-1/t26-,29?;/m0./s1
InChIKeyOKNUDSWGZPFQLV-PDVQBYMGSA-M
MW547.61 g/mol
LogP3.96
Rot. Bonds9

About [(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67196644) has the molecular formula C30H36F3NO5 and a molecular weight of 547.61 g/mol. Its IUPAC name is [(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
PubChem CID67196644
Molecular FormulaC30H36F3NO5
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Name[(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESCCCCCC#CC[N+]1(C)CCC[C@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H36NO3.C2HF3O2/c1-3-4-5-6-7-14-21-29(2)22-15-20-26(29)23-32-27(30)28(31,24-16-10-8-11-17-24)25-18-12-9-13-19-25;3-2(4,5)1(6)7/h8-13,16-19,26,31H,3-6,15,20-23H2,1-2H3;(H,6,7)/q+1;/p-1/t26-,29?;/m0./s1
InChIKeyOKNUDSWGZPFQLV-PDVQBYMGSA-M
XLogP3.96
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 66902641
2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate
CID 11199289
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 67328164
2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate
CID 11339490
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197990
[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197997
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87357570
[(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66901927
[1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69371141
[(2R)-1-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66901969
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67196644) is [(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is CCCCCC#CC[N+]1(C)CCC[C@H]1COC(=O)C(O)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The InChIKey is OKNUDSWGZPFQLV-PDVQBYMGSA-M. The full InChI is InChI=1S/C28H36NO3.C2HF3O2/c1-3-4-5-6-7-14-21-29(2)22-15-20-26(29)23-32-27(30)28(31,24-16-10-8-11-17-24)25-18-12-9-13-19-25;3-2(4,5)1(6)7/h8-13,16-19,26,31H,3-6,15,20-23H2,1-2H3;(H,6,7)/q+1;/p-1/t26-,29?;/m0./s1.
What are the key properties of [(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
[(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 547.61 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67196644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).