[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate

C26H30N3O3+ — CID 66902773

IUPAC[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CCc2ncccn2)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H30N3O3/c1-29(19-15-24-27-16-9-17-28-24)18-8-14-23(20-29)32-25(30)26(31,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,9-13,16-17,23,31H,8,14-15,18-20H2,1H3/q+1/t23-,29?/m1/s1
InChIKeyDYCKCTFGQZVKTO-WIZGVZBGSA-N
MW432.54 g/mol
LogP3.11
Rot. Bonds7

About [(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 66902773) has the molecular formula C26H30N3O3+ and a molecular weight of 432.54 g/mol. Its IUPAC name is [(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID66902773
Molecular FormulaC26H30N3O3+
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CCc2ncccn2)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H30N3O3/c1-29(19-15-24-27-16-9-17-28-24)18-8-14-23(20-29)32-25(30)26(31,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,9-13,16-17,23,31H,8,14-15,18-20H2,1H3/q+1/t23-,29?/m1/s1
InChIKeyDYCKCTFGQZVKTO-WIZGVZBGSA-N
XLogP3.11
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902209
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
[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-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902428
1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11597289
[(3R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902417
2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
CID 11546497
[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73046138
[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902363
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902256
[(1R)-1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11611843
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902307

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 66902773) is [(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is C[N+]1(CCc2ncccn2)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is DYCKCTFGQZVKTO-WIZGVZBGSA-N. The full InChI is InChI=1S/C26H30N3O3/c1-29(19-15-24-27-16-9-17-28-24)18-8-14-23(20-29)32-25(30)26(31,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,9-13,16-17,23,31H,8,14-15,18-20H2,1H3/q+1/t23-,29?/m1/s1.
What are the key properties of [(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 432.54 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 66902773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).