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

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Related Compounds

N-[2-(2-phenoxyethoxy)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156607656
3-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)phenyl]propanoic acid
CID 107274194
3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid
CID 107274181
3-[2-(cyclobutylcarbamoylamino)phenyl]propanoic acid
CID 107272559
3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid
CID 107274027
3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid
CID 107272409
3-[2-(3-cyclopentylpropanoylamino)phenyl]propanoic acid
CID 107272399
3-[2-[(2-methylcyclopentyl)carbamoylamino]phenyl]propanoic acid
CID 107274081
N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156607608
2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
CID 115412194
2-azabicyclo[2.2.1]heptan-2-yl-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 104547762
(2R)-2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)hexanedioic acid
CID 107839132

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).