2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C11H19NO2 — CID 20568218

IUPAC2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(C)C1C(C(=O)O)C2CCN1CC2
InChIInChI=1S/C11H19NO2/c1-7(2)10-9(11(13)14)8-3-5-12(10)6-4-8/h7-10H,3-6H2,1-2H3,(H,13,14)
InChIKeyJOEPDFKSHZARFH-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.44
Rot. Bonds2

About 2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid

2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 20568218) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID20568218
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(C)C1C(C(=O)O)C2CCN1CC2
InChIInChI=1S/C11H19NO2/c1-7(2)10-9(11(13)14)8-3-5-12(10)6-4-8/h7-10H,3-6H2,1-2H3,(H,13,14)
InChIKeyJOEPDFKSHZARFH-UHFFFAOYSA-N
XLogP1.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 20568218) is 2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid is CC(C)C1C(C(=O)O)C2CCN1CC2.
What is the InChIKey of 2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is JOEPDFKSHZARFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-7(2)10-9(11(13)14)8-3-5-12(10)6-4-8/h7-10H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 197.28 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 20568218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).