2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid

C12H22N2O2 — CID 65056890

IUPAC2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C1CN2CCC1CC2
InChIInChI=1S/C12H22N2O2/c1-9(2)14(8-12(15)16)11-7-13-5-3-10(11)4-6-13/h9-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyCGLPPGMPHCRBIR-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.88
Rot. Bonds4

About 2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid

2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid (PubChem CID 65056890) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid
PubChem CID65056890
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C1CN2CCC1CC2
InChIInChI=1S/C12H22N2O2/c1-9(2)14(8-12(15)16)11-7-13-5-3-10(11)4-6-13/h9-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyCGLPPGMPHCRBIR-UHFFFAOYSA-N
XLogP0.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid (CID 65056890) is 2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid is CC(C)N(CC(=O)O)C1CN2CCC1CC2.
What is the InChIKey of 2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid?
The InChIKey is CGLPPGMPHCRBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(2)14(8-12(15)16)11-7-13-5-3-10(11)4-6-13/h9-11H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid?
2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid has a molecular weight of 226.32 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-azabicyclo[2.2.2]octan-3-yl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 65056890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).