2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid

C11H19NO3 — CID 62399038

IUPAC2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1(O)CN2CCC1CC2
InChIInChI=1S/C11H19NO3/c1-2-9(10(13)14)11(15)7-12-5-3-8(11)4-6-12/h8-9,15H,2-7H2,1H3,(H,13,14)
InChIKeyCIPPUNONQZUJAL-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.55
Rot. Bonds3

About 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid

2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid (PubChem CID 62399038) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid
PubChem CID62399038
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1(O)CN2CCC1CC2
InChIInChI=1S/C11H19NO3/c1-2-9(10(13)14)11(15)7-12-5-3-8(11)4-6-12/h8-9,15H,2-7H2,1H3,(H,13,14)
InChIKeyCIPPUNONQZUJAL-UHFFFAOYSA-N
XLogP0.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid?
The IUPAC name of 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid (CID 62399038) is 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid.
What is the SMILES notation for 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid?
The canonical SMILES for 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid is CCC(C(=O)O)C1(O)CN2CCC1CC2.
What is the InChIKey of 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid?
The InChIKey is CIPPUNONQZUJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-9(10(13)14)11(15)7-12-5-3-8(11)4-6-12/h8-9,15H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid?
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid has a molecular weight of 213.28 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid is sourced from PubChem (CID 62399038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).