2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid

C11H13NO2 — CID 164530915

IUPAC2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid
SMILESNC(Cc1cc2ccc1CC2)C(=O)O
InChIInChI=1S/C11H13NO2/c12-10(11(13)14)6-9-5-7-1-3-8(9)4-2-7/h1,3,5,10H,2,4,6,12H2,(H,13,14)
InChIKeyRXXNIONHPBYFSB-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.74
Rot. Bonds3

About 2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid

2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid (PubChem CID 164530915) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid
PubChem CID164530915
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid
SMILESNC(Cc1cc2ccc1CC2)C(=O)O
InChIInChI=1S/C11H13NO2/c12-10(11(13)14)6-9-5-7-1-3-8(9)4-2-7/h1,3,5,10H,2,4,6,12H2,(H,13,14)
InChIKeyRXXNIONHPBYFSB-UHFFFAOYSA-N
XLogP0.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid (CID 164530915) is 2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid is NC(Cc1cc2ccc1CC2)C(=O)O.
What is the InChIKey of 2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid?
The InChIKey is RXXNIONHPBYFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c12-10(11(13)14)6-9-5-7-1-3-8(9)4-2-7/h1,3,5,10H,2,4,6,12H2,(H,13,14).
What are the key properties of 2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid?
2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid has a molecular weight of 191.23 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-bicyclo[2.2.2]octa-1,3,5-trienyl)propanoic acid is sourced from PubChem (CID 164530915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).