3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C12H11FN2O3 — CID 102689118

IUPAC3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1cc(N2C(=O)C3CCC(O3)C2=O)ccc1F
InChIInChI=1S/C12H11FN2O3/c13-7-2-1-6(5-8(7)14)15-11(16)9-3-4-10(18-9)12(15)17/h1-2,5,9-10H,3-4,14H2
InChIKeyOEIPAXKPOFBFGG-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.83
Rot. Bonds1

About 3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102689118) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102689118
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1cc(N2C(=O)C3CCC(O3)C2=O)ccc1F
InChIInChI=1S/C12H11FN2O3/c13-7-2-1-6(5-8(7)14)15-11(16)9-3-4-10(18-9)12(15)17/h1-2,5,9-10H,3-4,14H2
InChIKeyOEIPAXKPOFBFGG-UHFFFAOYSA-N
XLogP0.83
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102689118) is 3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is Nc1cc(N2C(=O)C3CCC(O3)C2=O)ccc1F.
What is the InChIKey of 3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is OEIPAXKPOFBFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c13-7-2-1-6(5-8(7)14)15-11(16)9-3-4-10(18-9)12(15)17/h1-2,5,9-10H,3-4,14H2.
What are the key properties of 3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 250.23 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102689118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).