3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid

C16H22N2O2 — CID 117438713

IUPAC3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C16H22N2O2/c17-15(9-16(19)20)13-3-1-11(2-4-13)14-10-18-7-5-12(14)6-8-18/h1-4,12,14-15H,5-10,17H2,(H,19,20)
InChIKeyAEXMNRAKMCAYSG-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.97
Rot. Bonds4

About 3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid

3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid (PubChem CID 117438713) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid
PubChem CID117438713
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(C2CN3CCC2CC3)cc1
InChIInChI=1S/C16H22N2O2/c17-15(9-16(19)20)13-3-1-11(2-4-13)14-10-18-7-5-12(14)6-8-18/h1-4,12,14-15H,5-10,17H2,(H,19,20)
InChIKeyAEXMNRAKMCAYSG-UHFFFAOYSA-N
XLogP1.97
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxyacetate
CID 117467663
3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one
CID 117399875
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
O-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
CID 117336860
N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
CID 117336862
3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
CID 53417398
(3R)-3-amino-3-(4-piperidin-1-ylphenyl)propanoic acid;hydrochloride
CID 162344541
3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-ol
CID 117365842
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436
(3R)-3-amino-3-(4-cyclopentyloxyphenyl)propanoic acid
CID 1382002
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid (CID 117438713) is 3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid is NC(CC(=O)O)c1ccc(C2CN3CCC2CC3)cc1.
What is the InChIKey of 3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid?
The InChIKey is AEXMNRAKMCAYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-15(9-16(19)20)13-3-1-11(2-4-13)14-10-18-7-5-12(14)6-8-18/h1-4,12,14-15H,5-10,17H2,(H,19,20).
What are the key properties of 3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid?
3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 117438713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).