(2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid

C21H30N2O2 — CID 67285819

IUPAC(2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid
SMILESO=C(O)[C@@](CC1CN2CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H30N2O2/c24-20(25)21(19-7-3-1-4-8-19,23-11-5-2-6-12-23)15-18-16-22-13-9-17(18)10-14-22/h1,3-4,7-8,17-18H,2,5-6,9-16H2,(H,24,25)/t18?,21-/m1/s1
InChIKeyCOKNZFITKFIBJL-BDPMCISCSA-N
MW342.48 g/mol
LogP3.18
Rot. Bonds5

About (2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid

(2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid (PubChem CID 67285819) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid
PubChem CID67285819
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid
SMILESO=C(O)[C@@](CC1CN2CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H30N2O2/c24-20(25)21(19-7-3-1-4-8-19,23-11-5-2-6-12-23)15-18-16-22-13-9-17(18)10-14-22/h1,3-4,7-8,17-18H,2,5-6,9-16H2,(H,24,25)/t18?,21-/m1/s1
InChIKeyCOKNZFITKFIBJL-BDPMCISCSA-N
XLogP3.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid?
The IUPAC name of (2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid (CID 67285819) is (2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid.
What is the SMILES notation for (2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid?
The canonical SMILES for (2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid is O=C(O)[C@@](CC1CN2CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of (2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid?
The InChIKey is COKNZFITKFIBJL-BDPMCISCSA-N. The full InChI is InChI=1S/C21H30N2O2/c24-20(25)21(19-7-3-1-4-8-19,23-11-5-2-6-12-23)15-18-16-22-13-9-17(18)10-14-22/h1,3-4,7-8,17-18H,2,5-6,9-16H2,(H,24,25)/t18?,21-/m1/s1.
What are the key properties of (2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid?
(2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid has a molecular weight of 342.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenyl-2-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 67285819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).