(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride

C20H24ClNO3 — CID 517443

IUPAC(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
SMILESC[NH+]1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C20H23NO3.ClH/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18,23H,12-15H2,1H3;1H
InChIKeyFHRXLNUDFZNIRG-UHFFFAOYSA-N
MW361.87 g/mol
LogP-1.85
Rot. Bonds4

About (1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride

(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride (PubChem CID 517443) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
PubChem CID517443
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
SMILESC[NH+]1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C20H23NO3.ClH/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18,23H,12-15H2,1H3;1H
InChIKeyFHRXLNUDFZNIRG-UHFFFAOYSA-N
XLogP-1.85
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(dimethylamino)cyclohexyl] 2-hydroxy-2,2-diphenylacetate
CID 70907246
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(3R)-pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10613945
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902221
propan-2-ol;[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate;chloride
CID 139200328
cyclopentyl 2-amino-2-phenylpropanoate
CID 62488557
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
1-azoniabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate;bromide;hydrobromide
CID 142678879
[(1S,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73415999
(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
CID 92855542
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride?
The IUPAC name of (1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride (CID 517443) is (1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride?
The canonical SMILES for (1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride is C[NH+]1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.[Cl-].
What is the InChIKey of (1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride?
The InChIKey is FHRXLNUDFZNIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3.ClH/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18,23H,12-15H2,1H3;1H.
What are the key properties of (1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride?
(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride has a molecular weight of 361.87 g/mol, XLogP of -1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 517443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).