2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate

C23H25NO3 — CID 11199289

IUPAC2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate
SMILESC#CC[N+]1(C)CCC[C@H]1COC(=O)C([O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NO3/c1-3-16-24(2)17-10-15-21(24)18-27-22(25)23(26,19-11-6-4-7-12-19)20-13-8-5-9-14-20/h1,4-9,11-14,21H,10,15-18H2,2H3/t21-,24?/m0/s1
InChIKeyFLICTOHGRJMYRN-XEGCMXMBSA-N
MW363.46 g/mol
LogP2.08
Rot. Bonds6

About 2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate

2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate (PubChem CID 11199289) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate.

Molecular Properties

Compound Name2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate
PubChem CID11199289
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate
SMILESC#CC[N+]1(C)CCC[C@H]1COC(=O)C([O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NO3/c1-3-16-24(2)17-10-15-21(24)18-27-22(25)23(26,19-11-6-4-7-12-19)20-13-8-5-9-14-20/h1,4-9,11-14,21H,10,15-18H2,2H3/t21-,24?/m0/s1
InChIKeyFLICTOHGRJMYRN-XEGCMXMBSA-N
XLogP2.08
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67196644
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 67328164
[1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69371141
[(2R)-1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 66902641
[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197997
[(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66901927
[(2R)-1-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66901969
2-[[(3S)-1-methyl-1-oct-2-ynylpyrrolidin-1-ium-3-yl]methoxy]-2-oxo-1,1-diphenylethanolate
CID 11339490
[1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902588
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902586
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate?
The IUPAC name of 2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate (CID 11199289) is 2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate.
What is the SMILES notation for 2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate?
The canonical SMILES for 2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate is C#CC[N+]1(C)CCC[C@H]1COC(=O)C([O-])(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate?
The InChIKey is FLICTOHGRJMYRN-XEGCMXMBSA-N. The full InChI is InChI=1S/C23H25NO3/c1-3-16-24(2)17-10-15-21(24)18-27-22(25)23(26,19-11-6-4-7-12-19)20-13-8-5-9-14-20/h1,4-9,11-14,21H,10,15-18H2,2H3/t21-,24?/m0/s1.
What are the key properties of 2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate?
2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate has a molecular weight of 363.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate is sourced from PubChem (CID 11199289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).