[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate

C27H32N3O3+ — CID 66902209

IUPAC[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CCCc2cnccn2)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H32N3O3/c1-30(18-8-14-24-20-28-16-17-29-24)19-9-15-25(21-30)33-26(31)27(32,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,16-17,20,25,32H,8-9,14-15,18-19,21H2,1H3/q+1/t25-,30?/m1/s1
InChIKeyPDUINXYXKBODKO-GOWJNXQMSA-N
MW446.57 g/mol
LogP3.50
Rot. Bonds8

About [(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 66902209) has the molecular formula C27H32N3O3+ and a molecular weight of 446.57 g/mol. Its IUPAC name is [(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID66902209
Molecular FormulaC27H32N3O3+
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CCCc2cnccn2)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H32N3O3/c1-30(18-8-14-24-20-28-16-17-29-24)19-9-15-25(21-30)33-26(31)27(32,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,16-17,20,25,32H,8-9,14-15,18-19,21H2,1H3/q+1/t25-,30?/m1/s1
InChIKeyPDUINXYXKBODKO-GOWJNXQMSA-N
XLogP3.50
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
CID 11546497
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902307
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902256
[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902773
1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11582954
[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-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902363
9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate
CID 11626422
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370252
1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11597289
[(3R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902417

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 66902209) is [(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is C[N+]1(CCCc2cnccn2)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is PDUINXYXKBODKO-GOWJNXQMSA-N. The full InChI is InChI=1S/C27H32N3O3/c1-30(18-8-14-24-20-28-16-17-29-24)19-9-15-25(21-30)33-26(31)27(32,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,16-17,20,25,32H,8-9,14-15,18-19,21H2,1H3/q+1/t25-,30?/m1/s1.
What are the key properties of [(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 446.57 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 66902209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).