[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate

C26H31N2O4+ — CID 66902190

IUPAC[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CCCc2ccon2)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H31N2O4/c1-28(17-8-13-23-16-20-31-27-23)18-14-24(15-19-28)32-25(29)26(30,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,16,20,24,30H,8,13-15,17-19H2,1H3/q+1
InChIKeySBMLBVDGMBNGLQ-UHFFFAOYSA-N
MW435.54 g/mol
LogP3.70
Rot. Bonds8

About [1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate

[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 66902190) has the molecular formula C26H31N2O4+ and a molecular weight of 435.54 g/mol. Its IUPAC name is [1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID66902190
Molecular FormulaC26H31N2O4+
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CCCc2ccon2)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H31N2O4/c1-28(17-8-13-23-16-20-31-27-23)18-14-24(15-19-28)32-25(29)26(30,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,16,20,24,30H,8,13-15,17-19H2,1H3/q+1
InChIKeySBMLBVDGMBNGLQ-UHFFFAOYSA-N
XLogP3.70
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate with MolForge

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Launch Full Analysis

Related Compounds

[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902428
[1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902221
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902307
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11553376
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11597081
[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902209
[1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 66902412
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902773
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902363
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 89412333

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate (CID 66902190) is [1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate is C[N+]1(CCCc2ccon2)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is SBMLBVDGMBNGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2O4/c1-28(17-8-13-23-16-20-31-27-23)18-14-24(15-19-28)32-25(29)26(30,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,16,20,24,30H,8,13-15,17-19H2,1H3/q+1.
What are the key properties of [1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 435.54 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 66902190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).