2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid

C13H15FN2O2 — CID 98124961

IUPAC2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid
SMILESNc1cc(F)c(N2C[C@@H]3CC[C@@H]2C3)cc1C(=O)O
InChIInChI=1S/C13H15FN2O2/c14-10-5-11(15)9(13(17)18)4-12(10)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6,15H2,(H,17,18)/t7-,8-/m1/s1
InChIKeyYKZFEAXELAPMPC-HTQZYQBOSA-N
MW250.27 g/mol
LogP2.09
Rot. Bonds2

About 2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid

2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid (PubChem CID 98124961) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid
PubChem CID98124961
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid
SMILESNc1cc(F)c(N2C[C@@H]3CC[C@@H]2C3)cc1C(=O)O
InChIInChI=1S/C13H15FN2O2/c14-10-5-11(15)9(13(17)18)4-12(10)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6,15H2,(H,17,18)/t7-,8-/m1/s1
InChIKeyYKZFEAXELAPMPC-HTQZYQBOSA-N
XLogP2.09
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(2-azabicyclo[2.2.1]heptan-2-yl)-4-fluorobenzoic acid
CID 54594790
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid
CID 114017923
2-amino-5-(2,4-dimethylpiperazin-1-yl)-4-fluorobenzoic acid
CID 114087285
2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-bromo-4-fluoroaniline
CID 66112490
(E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid
CID 109375835
2-amino-4-fluoro-5-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103537163
7-(6-amino-2-azabicyclo[2.2.2]octan-2-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19878268
2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
CID 79094464
2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]ethanamine
CID 63787034
2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
CID 83105182
2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247
2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid
CID 63627237

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid (CID 98124961) is 2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid is Nc1cc(F)c(N2C[C@@H]3CC[C@@H]2C3)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid?
The InChIKey is YKZFEAXELAPMPC-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H15FN2O2/c14-10-5-11(15)9(13(17)18)4-12(10)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6,15H2,(H,17,18)/t7-,8-/m1/s1.
What are the key properties of 2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid?
2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid has a molecular weight of 250.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 98124961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).