3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid

C16H20N2O3 — CID 107274049

IUPAC3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)N1CC2CCC1C2
InChIInChI=1S/C16H20N2O3/c19-15(20)8-6-12-3-1-2-4-14(12)17-16(21)18-10-11-5-7-13(18)9-11/h1-4,11,13H,5-10H2,(H,17,21)(H,19,20)
InChIKeyMFNAIMJCQJLVID-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.72
Rot. Bonds4

About 3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid

3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid (PubChem CID 107274049) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid
PubChem CID107274049
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)N1CC2CCC1C2
InChIInChI=1S/C16H20N2O3/c19-15(20)8-6-12-3-1-2-4-14(12)17-16(21)18-10-11-5-7-13(18)9-11/h1-4,11,13H,5-10H2,(H,17,21)(H,19,20)
InChIKeyMFNAIMJCQJLVID-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid (CID 107274049) is 3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid is O=C(O)CCc1ccccc1NC(=O)N1CC2CCC1C2.
What is the InChIKey of 3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid?
The InChIKey is MFNAIMJCQJLVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(20)8-6-12-3-1-2-4-14(12)17-16(21)18-10-11-5-7-13(18)9-11/h1-4,11,13H,5-10H2,(H,17,21)(H,19,20).
What are the key properties of 3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid?
3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 107274049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).