[(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C29H40NO3+ — CID 66901927

IUPAC[(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2ccccc2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C29H40NO3/c1-30(21-11-15-24-13-5-2-6-14-24)22-12-20-27(30)23-33-28(31)29(32,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-3,5-8,13-14,16-17,26-27,32H,4,9-12,15,18-23H2,1H3/q+1/t27-,29?,30?/m1/s1
InChIKeyAYBDPPICMUDFLI-WWUHRCHBSA-N
MW450.64 g/mol
LogP5.24
Rot. Bonds9

About [(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

[(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 66901927) has the molecular formula C29H40NO3+ and a molecular weight of 450.64 g/mol. Its IUPAC name is [(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID66901927
Molecular FormulaC29H40NO3+
Molecular Weight450.64 g/mol
Exact Mass450.30
IUPAC Name[(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2ccccc2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C29H40NO3/c1-30(21-11-15-24-13-5-2-6-14-24)22-12-20-27(30)23-33-28(31)29(32,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-3,5-8,13-14,16-17,26-27,32H,4,9-12,15,18-23H2,1H3/q+1/t27-,29?,30?/m1/s1
InChIKeyAYBDPPICMUDFLI-WWUHRCHBSA-N
XLogP5.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[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
[1-methyl-1-(3-pyridin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902262
[(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-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
[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
[(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
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87198018

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 66901927) is [(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is C[N+]1(CCCc2ccccc2)CCC[C@@H]1COC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of [(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is AYBDPPICMUDFLI-WWUHRCHBSA-N. The full InChI is InChI=1S/C29H40NO3/c1-30(21-11-15-24-13-5-2-6-14-24)22-12-20-27(30)23-33-28(31)29(32,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-3,5-8,13-14,16-17,26-27,32H,4,9-12,15,18-23H2,1H3/q+1/t27-,29?,30?/m1/s1.
What are the key properties of [(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 450.64 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 66901927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).