[(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate

C24H35N2O4+ — CID 68944543

IUPAC[(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N@+]1(CCN2C=CCO2)CCCC1COC(=O)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C24H35N2O4/c1-26(17-15-25-14-8-18-30-25)16-7-13-22(26)19-29-23(27)24(28,21-11-5-6-12-21)20-9-3-2-4-10-20/h2-4,8-10,14,21-22,28H,5-7,11-13,15-19H2,1H3/q+1/t22?,24?,26-/m1/s1
InChIKeyPRBGEPWQAVTOEB-HNHZEOAVSA-N
MW415.55 g/mol
LogP2.98
Rot. Bonds8

About [(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate

[(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 68944543) has the molecular formula C24H35N2O4+ and a molecular weight of 415.55 g/mol. Its IUPAC name is [(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID68944543
Molecular FormulaC24H35N2O4+
Molecular Weight415.55 g/mol
Exact Mass415.26
IUPAC Name[(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N@+]1(CCN2C=CCO2)CCCC1COC(=O)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C24H35N2O4/c1-26(17-15-25-14-8-18-30-25)16-7-13-22(26)19-29-23(27)24(28,21-11-5-6-12-21)20-9-3-2-4-10-20/h2-4,8-10,14,21-22,28H,5-7,11-13,15-19H2,1H3/q+1/t22?,24?,26-/m1/s1
InChIKeyPRBGEPWQAVTOEB-HNHZEOAVSA-N
XLogP2.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
[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-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69370108
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
[1-methyl-1-(3-pyridin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902262
[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-pyrazin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69370497
[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87197863
[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 [(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(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) is [(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N@+]1(CCN2C=CCO2)CCCC1COC(=O)C(O)(c1ccccc1)C1CCCC1.
What is the InChIKey of [(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is PRBGEPWQAVTOEB-HNHZEOAVSA-N. The full InChI is InChI=1S/C24H35N2O4/c1-26(17-15-25-14-8-18-30-25)16-7-13-22(26)19-29-23(27)24(28,21-11-5-6-12-21)20-9-3-2-4-10-20/h2-4,8-10,14,21-22,28H,5-7,11-13,15-19H2,1H3/q+1/t22?,24?,26-/m1/s1.
What are the key properties of [(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 415.55 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-methyl-1-[2-(5H-1,2-oxazol-2-yl)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 68944543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).