[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

C25H35N2O4+ — CID 11597081

IUPAC[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N@+]1(CCc2ccon2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C25H35N2O4/c1-27(17-14-22-15-18-30-26-22)16-8-13-23(19-27)31-24(28)25(29,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2,4-5,9-10,15,18,21,23,29H,3,6-8,11-14,16-17,19H2,1H3/q+1/t23?,25?,27-/m1/s1
InChIKeyASGDOZZFRMPGJU-RMBIHJOLSA-N
MW427.57 g/mol
LogP3.84
Rot. Bonds7

About [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 11597081) has the molecular formula C25H35N2O4+ and a molecular weight of 427.57 g/mol. Its IUPAC name is [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID11597081
Molecular FormulaC25H35N2O4+
Molecular Weight427.57 g/mol
Exact Mass427.26
IUPAC Name[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N@+]1(CCc2ccon2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C25H35N2O4/c1-27(17-14-22-15-18-30-26-22)16-8-13-23(19-27)31-24(28)25(29,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2,4-5,9-10,15,18,21,23,29H,3,6-8,11-14,16-17,19H2,1H3/q+1/t23?,25?,27-/m1/s1
InChIKeyASGDOZZFRMPGJU-RMBIHJOLSA-N
XLogP3.84
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 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

[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11553376
[(3R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902417
[(1R)-1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11611843
[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902428
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902256
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69369660
[(3R)-1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902164
[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902363
[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370252
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902326
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370793
1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11597289

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 11597081) is [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is C[N@+]1(CCc2ccon2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1.
What is the InChIKey of [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is ASGDOZZFRMPGJU-RMBIHJOLSA-N. The full InChI is InChI=1S/C25H35N2O4/c1-27(17-14-22-15-18-30-26-22)16-8-13-23(19-27)31-24(28)25(29,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2,4-5,9-10,15,18,21,23,29H,3,6-8,11-14,16-17,19H2,1H3/q+1/t23?,25?,27-/m1/s1.
What are the key properties of [(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 427.57 g/mol, XLogP of 3.84, 7 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-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 11597081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).