[1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

C27H36NO3+ — CID 69371141

IUPAC[1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCc2ccccc2)CCCC1COC(=O)[C@](O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H36NO3/c1-28(20-18-22-11-4-2-5-12-22)19-10-17-25(28)21-31-26(29)27(30,24-15-8-9-16-24)23-13-6-3-7-14-23/h2-7,11-14,24-25,30H,8-10,15-21H2,1H3/q+1/t25?,27-,28?/m0/s1
InChIKeyBYIGPDCDFAJLHD-QLADNINMSA-N
MW422.59 g/mol
LogP4.46
Rot. Bonds8

About [1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

[1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 69371141) has the molecular formula C27H36NO3+ and a molecular weight of 422.59 g/mol. Its IUPAC name is [1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID69371141
Molecular FormulaC27H36NO3+
Molecular Weight422.59 g/mol
Exact Mass422.27
IUPAC Name[1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCc2ccccc2)CCCC1COC(=O)[C@](O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H36NO3/c1-28(20-18-22-11-4-2-5-12-22)19-10-17-25(28)21-31-26(29)27(30,24-15-8-9-16-24)23-13-6-3-7-14-23/h2-7,11-14,24-25,30H,8-10,15-21H2,1H3/q+1/t25?,27-,28?/m0/s1
InChIKeyBYIGPDCDFAJLHD-QLADNINMSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

[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
[(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
[1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69370108
[1-methyl-1-(2-pyrimidin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902801
[1-methyl-1-(3-pyridin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902262
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
[1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69370497
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 67328164
[(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 68944543
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 87197945

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 69371141) is [1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N+]1(CCc2ccccc2)CCCC1COC(=O)[C@](O)(c1ccccc1)C1CCCC1.
What is the InChIKey of [1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is BYIGPDCDFAJLHD-QLADNINMSA-N. The full InChI is InChI=1S/C27H36NO3/c1-28(20-18-22-11-4-2-5-12-22)19-10-17-25(28)21-31-26(29)27(30,24-15-8-9-16-24)23-13-6-3-7-14-23/h2-7,11-14,24-25,30H,8-10,15-21H2,1H3/q+1/t25?,27-,28?/m0/s1.
What are the key properties of [1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
[1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 422.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69371141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).