[1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate

C28H39N2O3+ — CID 69370108

IUPAC[1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2ccncc2)CCCC1COC(=O)[C@](O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H39N2O3/c1-30(20-8-10-23-16-18-29-19-17-23)21-9-15-26(30)22-33-27(31)28(32,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2,4-5,11-12,16-19,25-26,32H,3,6-10,13-15,20-22H2,1H3/q+1/t26?,28-,30?/m0/s1
InChIKeySRPJAZMBIVPCBU-JTHALDLTSA-N
MW451.63 g/mol
LogP4.63
Rot. Bonds9

About [1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate

[1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 69370108) has the molecular formula C28H39N2O3+ and a molecular weight of 451.63 g/mol. Its IUPAC name is [1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID69370108
Molecular FormulaC28H39N2O3+
Molecular Weight451.63 g/mol
Exact Mass451.30
IUPAC Name[1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2ccncc2)CCCC1COC(=O)[C@](O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H39N2O3/c1-30(20-8-10-23-16-18-29-19-17-23)21-9-15-26(30)22-33-27(31)28(32,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2,4-5,11-12,16-19,25-26,32H,3,6-10,13-15,20-22H2,1H3/q+1/t26?,28-,30?/m0/s1
InChIKeySRPJAZMBIVPCBU-JTHALDLTSA-N
XLogP4.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 54.63
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
[(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
[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-(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
[(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-(2-pyrimidin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902801
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 67328164
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
[(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 [1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 69370108) is [1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate is C[N+]1(CCCc2ccncc2)CCCC1COC(=O)[C@](O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of [1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is SRPJAZMBIVPCBU-JTHALDLTSA-N. The full InChI is InChI=1S/C28H39N2O3/c1-30(20-8-10-23-16-18-29-19-17-23)21-9-15-26(30)22-33-27(31)28(32,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2,4-5,11-12,16-19,25-26,32H,3,6-10,13-15,20-22H2,1H3/q+1/t26?,28-,30?/m0/s1.
What are the key properties of [1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
[1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 451.63 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69370108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).