1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate

C21H27NO4 — CID 23615823

IUPAC1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(C)CCCC(O)C1.O=C([O-])C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O3.C7H16NO/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(2)5-3-4-7(9)6-8/h1-10,17H,(H,15,16);7,9H,3-6H2,1-2H3/q;+1/p-1
InChIKeyXIEMIRDYICEPSR-UHFFFAOYSA-M
MW357.45 g/mol
LogP0.89
Rot. Bonds3

About 1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate

1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate (PubChem CID 23615823) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate
PubChem CID23615823
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(C)CCCC(O)C1.O=C([O-])C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O3.C7H16NO/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(2)5-3-4-7(9)6-8/h1-10,17H,(H,15,16);7,9H,3-6H2,1-2H3/q;+1/p-1
InChIKeyXIEMIRDYICEPSR-UHFFFAOYSA-M
XLogP0.89
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2,2-diphenylacetate;hydrochloride
CID 21418239
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide
CID 21126788
2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide
CID 21127752
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
1-methyl-1-phenylpiperidin-1-ium-3-ol
CID 70522148
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
CID 11998262
(2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid
CID 66713267
(2S)-2-hydroxy-2-phenylpropanoate
CID 6932633
(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 25032027
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate?
The IUPAC name of 1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate (CID 23615823) is 1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for 1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for 1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate is C[N+]1(C)CCCC(O)C1.O=C([O-])C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate?
The InChIKey is XIEMIRDYICEPSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O3.C7H16NO/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(2)5-3-4-7(9)6-8/h1-10,17H,(H,15,16);7,9H,3-6H2,1-2H3/q;+1/p-1.
What are the key properties of 1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate?
1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate has a molecular weight of 357.45 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 23615823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).