[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate

C26H35N2O3+ — CID 66902586

IUPAC[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCc2ccncc2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C26H35N2O3/c1-28(19-15-21-13-16-27-17-14-21)18-7-12-24(28)20-31-25(29)26(30,23-10-5-6-11-23)22-8-3-2-4-9-22/h2-4,8-9,13-14,16-17,23-24,30H,5-7,10-12,15,18-20H2,1H3/q+1/t24-,26?,28?/m1/s1
InChIKeyQJJSUKFZNKCQQC-YGACYFORSA-N
MW423.58 g/mol
LogP3.85
Rot. Bonds8

About [(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate

[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 66902586) has the molecular formula C26H35N2O3+ and a molecular weight of 423.58 g/mol. Its IUPAC name is [(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID66902586
Molecular FormulaC26H35N2O3+
Molecular Weight423.58 g/mol
Exact Mass423.26
IUPAC Name[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCc2ccncc2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C26H35N2O3/c1-28(19-15-21-13-16-27-17-14-21)18-7-12-24(28)20-31-25(29)26(30,23-10-5-6-11-23)22-8-3-2-4-9-22/h2-4,8-9,13-14,16-17,23-24,30H,5-7,10-12,15,18-20H2,1H3/q+1/t24-,26?,28?/m1/s1
InChIKeyQJJSUKFZNKCQQC-YGACYFORSA-N
XLogP3.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
[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-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
[(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-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 67328164
[1-methyl-1-(2-pyrimidin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902801
[(2R)-1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 66902641
[1-methyl-1-(3-pyridin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902262
[1-methyl-1-(3-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69370497
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 66902586) is [(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N+]1(CCc2ccncc2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)C1CCCC1.
What is the InChIKey of [(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is QJJSUKFZNKCQQC-YGACYFORSA-N. The full InChI is InChI=1S/C26H35N2O3/c1-28(19-15-21-13-16-27-17-14-21)18-7-12-24(28)20-31-25(29)26(30,23-10-5-6-11-23)22-8-3-2-4-9-22/h2-4,8-9,13-14,16-17,23-24,30H,5-7,10-12,15,18-20H2,1H3/q+1/t24-,26?,28?/m1/s1.
What are the key properties of [(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 423.58 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 66902586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).