3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C14H15FN2O5 — CID 141181782

IUPAC3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CC(Oc1ccc([N+](=O)[O-])cc1F)C2
InChIInChI=1S/C14H15FN2O5/c15-12-7-10(17(20)21)3-4-13(12)22-11-5-8-1-2-9(6-11)16(8)14(18)19/h3-4,7-9,11H,1-2,5-6H2,(H,18,19)
InChIKeyVKYAHSDMZOUOOJ-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.79
Rot. Bonds3

About 3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 141181782) has the molecular formula C14H15FN2O5 and a molecular weight of 310.28 g/mol. Its IUPAC name is 3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID141181782
Molecular FormulaC14H15FN2O5
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CC(Oc1ccc([N+](=O)[O-])cc1F)C2
InChIInChI=1S/C14H15FN2O5/c15-12-7-10(17(20)21)3-4-13(12)22-11-5-8-1-2-9(6-11)16(8)14(18)19/h3-4,7-9,11H,1-2,5-6H2,(H,18,19)
InChIKeyVKYAHSDMZOUOOJ-UHFFFAOYSA-N
XLogP2.79
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol
CID 77161954
3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid
CID 84755657
1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 79649266
8-methyl-3-(2-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68944112
3-(2-fluoro-4-nitrophenoxy)pyrrolidine
CID 62328282
trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 156761766
3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 70654668
3-(2-fluoro-4-nitrophenoxy)-2-methoxycyclobutan-1-ol
CID 104673652
3-(2-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79646685
cis-(1S,2R)-4,4-difluoro-2-(2-fluoro-4-nitrophenoxy)cyclopentan-1-ol
CID 139548238
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
CID 43184670

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 141181782) is 3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CC(Oc1ccc([N+](=O)[O-])cc1F)C2.
What is the InChIKey of 3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is VKYAHSDMZOUOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O5/c15-12-7-10(17(20)21)3-4-13(12)22-11-5-8-1-2-9(6-11)16(8)14(18)19/h3-4,7-9,11H,1-2,5-6H2,(H,18,19).
What are the key properties of 3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 310.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 141181782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).