[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate

C21H26NO3+ — CID 688520

IUPAC[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1/t19-/m1/s1
InChIKeyGKNPSSNBBWDAGH-LJQANCHMSA-N
MW340.44 g/mol
LogP2.70
Rot. Bonds4

About [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 688520) has the molecular formula C21H26NO3+ and a molecular weight of 340.44 g/mol. Its IUPAC name is [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID688520
Molecular FormulaC21H26NO3+
Molecular Weight340.44 g/mol
Exact Mass340.19
IUPAC Name[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1/t19-/m1/s1
InChIKeyGKNPSSNBBWDAGH-LJQANCHMSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 688520) is [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is C[N+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is GKNPSSNBBWDAGH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1/t19-/m1/s1.
What are the key properties of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 340.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 688520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).