1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine

C31H37N3O3 — CID 161253619

IUPAC1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine
SMILESCN1CCCC1c1cccnc1.O=C(OC1CC2CCN1CC2)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3.C10H14N2/c23-20(25-19-15-16-11-13-22(19)14-12-16)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h1-10,16,19,24H,11-15H2;2,4,6,8,10H,3,5,7H2,1H3
InChIKeyVBPJKARKXPSKCW-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.76
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine

1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine (PubChem CID 161253619) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine
PubChem CID161253619
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine
SMILESCN1CCCC1c1cccnc1.O=C(OC1CC2CCN1CC2)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3.C10H14N2/c23-20(25-19-15-16-11-13-22(19)14-12-16)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h1-10,16,19,24H,11-15H2;2,4,6,8,10H,3,5,7H2,1H3
InChIKeyVBPJKARKXPSKCW-UHFFFAOYSA-N
XLogP4.76
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine?
The IUPAC name of 1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine (CID 161253619) is 1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine is CN1CCCC1c1cccnc1.O=C(OC1CC2CCN1CC2)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine?
The InChIKey is VBPJKARKXPSKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3.C10H14N2/c23-20(25-19-15-16-11-13-22(19)14-12-16)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h1-10,16,19,24H,11-15H2;2,4,6,8,10H,3,5,7H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine?
1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine has a molecular weight of 499.66 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine is sourced from PubChem (CID 161253619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).