(1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate

C22H27NO4 — CID 10155959

IUPAC(1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
SMILESCCCOC(C(=O)OC1CC[NH+]([O-])CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-2-17-26-22(18-9-5-3-6-10-18,19-11-7-4-8-12-19)21(24)27-20-13-15-23(25)16-14-20/h3-12,20,23H,2,13-17H2,1H3
InChIKeyQKDVCLZEGNZUCC-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.45
Rot. Bonds7

About (1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate

(1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate (PubChem CID 10155959) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate.

Molecular Properties

Compound Name(1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
PubChem CID10155959
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
SMILESCCCOC(C(=O)OC1CC[NH+]([O-])CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO4/c1-2-17-26-22(18-9-5-3-6-10-18,19-11-7-4-8-12-19)21(24)27-20-13-15-23(25)16-14-20/h3-12,20,23H,2,13-17H2,1H3
InChIKeyQKDVCLZEGNZUCC-UHFFFAOYSA-N
XLogP2.45
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 72793860
piperidin-4-yl 2-(1,1-dideuteriopropoxy)-2,2-diphenylacetate
CID 71696269
[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate
CID 98560663
piperidin-4-yl 2-(3-fluoropropoxy)-2,2-diphenylacetate
CID 86344837
piperidin-4-yl 2,2-diphenyl-2-(1,1,2,2-tetradeuteriopropoxy)acetate
CID 71696334
1,1-diphenyl-1-propoxypropan-2-one
CID 13040855
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-hydroxyethoxy)-2-(4-methylphenyl)-2-phenylacetate
CID 23336653
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate
CID 23336632
(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
CID 517443
piperidin-4-yl 2-(2,2,3,3,3-pentafluoropropoxy)-2,2-diphenylacetate;hydrochloride
CID 121267164
[(3R)-2-oxooxolan-3-yl] 2-ethoxy-2,2-diphenylacetate
CID 7683863
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate
CID 23336655

Frequently Asked Questions

What is the IUPAC name of (1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate?
The IUPAC name of (1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate (CID 10155959) is (1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate.
What is the SMILES notation for (1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate?
The canonical SMILES for (1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate is CCCOC(C(=O)OC1CC[NH+]([O-])CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate?
The InChIKey is QKDVCLZEGNZUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-2-17-26-22(18-9-5-3-6-10-18,19-11-7-4-8-12-19)21(24)27-20-13-15-23(25)16-14-20/h3-12,20,23H,2,13-17H2,1H3.
What are the key properties of (1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate?
(1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate has a molecular weight of 369.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate is sourced from PubChem (CID 10155959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).