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

C27H31N2O3+ — CID 11575590

IUPAC[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N@+]1(CCc2ccccn2)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H31N2O3/c1-29(20-17-24-15-8-9-18-28-24)19-10-16-25(21-29)32-26(30)27(31,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25,31H,10,16-17,19-21H2,1H3/q+1/t25?,29-/m1/s1
InChIKeyQXDXKUCBWVSPGM-SNSSHHSLSA-N
MW431.56 g/mol
LogP3.71
Rot. Bonds7

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

[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 11575590) has the molecular formula C27H31N2O3+ and a molecular weight of 431.56 g/mol. Its IUPAC name is [(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID11575590
Molecular FormulaC27H31N2O3+
Molecular Weight431.56 g/mol
Exact Mass431.23
IUPAC Name[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N@+]1(CCc2ccccn2)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H31N2O3/c1-29(20-17-24-15-8-9-18-28-24)19-10-16-25(21-29)32-26(30)27(31,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25,31H,10,16-17,19-21H2,1H3/q+1/t25?,29-/m1/s1
InChIKeyQXDXKUCBWVSPGM-SNSSHHSLSA-N
XLogP3.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 11575590) is [(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is C[N@+]1(CCc2ccccn2)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is QXDXKUCBWVSPGM-SNSSHHSLSA-N. The full InChI is InChI=1S/C27H31N2O3/c1-29(20-17-24-15-8-9-18-28-24)19-10-16-25(21-29)32-26(30)27(31,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25,31H,10,16-17,19-21H2,1H3/q+1/t25?,29-/m1/s1.
What are the key properties of [(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 431.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 11575590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).