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

C12H21NO3 — CID 62399053

IUPAC2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1(O)CN2CCC1CC2
InChIInChI=1S/C12H21NO3/c1-8(2)10(11(14)15)12(16)7-13-5-3-9(12)4-6-13/h8-10,16H,3-7H2,1-2H3,(H,14,15)
InChIKeyIRORNTDDBNLCLL-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.80
Rot. Bonds3

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

2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid (PubChem CID 62399053) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid
PubChem CID62399053
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1(O)CN2CCC1CC2
InChIInChI=1S/C12H21NO3/c1-8(2)10(11(14)15)12(16)7-13-5-3-9(12)4-6-13/h8-10,16H,3-7H2,1-2H3,(H,14,15)
InChIKeyIRORNTDDBNLCLL-UHFFFAOYSA-N
XLogP0.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.80
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)-3-methylbutanoic acid?
The IUPAC name of 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid (CID 62399053) is 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)C1(O)CN2CCC1CC2.
What is the InChIKey of 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid?
The InChIKey is IRORNTDDBNLCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)10(11(14)15)12(16)7-13-5-3-9(12)4-6-13/h8-10,16H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid?
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)-3-methylbutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 0.80, 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)-3-methylbutanoic acid is sourced from PubChem (CID 62399053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).