2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid

C14H25N3O2 — CID 65062890

IUPAC2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C14H25N3O2/c1-11(14(18)19)16-6-8-17(9-7-16)13-10-15-4-2-12(13)3-5-15/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyLJXNWBFGWJYXFA-UHFFFAOYSA-N
MW267.37 g/mol
LogP0.17
Rot. Bonds3

About 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid

2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid (PubChem CID 65062890) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid
PubChem CID65062890
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C14H25N3O2/c1-11(14(18)19)16-6-8-17(9-7-16)13-10-15-4-2-12(13)3-5-15/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyLJXNWBFGWJYXFA-UHFFFAOYSA-N
XLogP0.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid (CID 65062890) is 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C2CN3CCC2CC3)CC1.
What is the InChIKey of 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid?
The InChIKey is LJXNWBFGWJYXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-11(14(18)19)16-6-8-17(9-7-16)13-10-15-4-2-12(13)3-5-15/h11-13H,2-10H2,1H3,(H,18,19).
What are the key properties of 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid?
2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid has a molecular weight of 267.37 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65062890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).