[(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium

C27H37N2O2+ — CID 69231329

IUPAC[(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium
SMILESC[N+](C)(CCc1ccccc1)[C@@H]1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C27H37N2O2/c1-29(2,20-18-22-11-5-3-6-12-22)25-17-19-28(21-25)26(30)27(31,24-15-9-10-16-24)23-13-7-4-8-14-23/h3-8,11-14,24-25,31H,9-10,15-21H2,1-2H3/q+1/t25-,27?/m1/s1
InChIKeyWBWIUHOSFUGXFA-CSMDKSQMSA-N
MW421.61 g/mol
LogP3.98
Rot. Bonds7

About [(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium

[(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium (PubChem CID 69231329) has the molecular formula C27H37N2O2+ and a molecular weight of 421.61 g/mol. Its IUPAC name is [(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium
PubChem CID69231329
Molecular FormulaC27H37N2O2+
Molecular Weight421.61 g/mol
Exact Mass421.28
IUPAC Name[(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium
SMILESC[N+](C)(CCc1ccccc1)[C@@H]1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C27H37N2O2/c1-29(2,20-18-22-11-5-3-6-12-22)25-17-19-28(21-25)26(30)27(31,24-15-9-10-16-24)23-13-7-4-8-14-23/h3-8,11-14,24-25,31H,9-10,15-21H2,1-2H3/q+1/t25-,27?/m1/s1
InChIKeyWBWIUHOSFUGXFA-CSMDKSQMSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 25103370
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-dimethylazanium
CID 154485260
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium
CID 154074531
[1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 69228611
[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 25103617
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium
CID 157382016
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-fluorophenoxy)ethyl]-dimethylazanium
CID 154485269
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium
CID 154105590
[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-[2-hydroxy-2-(2-hydroxyphenyl)ethyl]-dimethylazanium
CID 154070254
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
CID 154106853
[1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
CID 154106182
2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 122664443

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium?
The IUPAC name of [(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium (CID 69231329) is [(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium.
What is the SMILES notation for [(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium?
The canonical SMILES for [(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium is C[N+](C)(CCc1ccccc1)[C@@H]1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium?
The InChIKey is WBWIUHOSFUGXFA-CSMDKSQMSA-N. The full InChI is InChI=1S/C27H37N2O2/c1-29(2,20-18-22-11-5-3-6-12-22)25-17-19-28(21-25)26(30)27(31,24-15-9-10-16-24)23-13-7-4-8-14-23/h3-8,11-14,24-25,31H,9-10,15-21H2,1-2H3/q+1/t25-,27?/m1/s1.
What are the key properties of [(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium?
[(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium has a molecular weight of 421.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium is sourced from PubChem (CID 69231329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).