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

C13H13FN2O3 — CID 102689200

IUPAC3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNCc1c(F)cccc1N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C13H13FN2O3/c14-8-2-1-3-9(7(8)6-15)16-12(17)10-4-5-11(19-10)13(16)18/h1-3,10-11H,4-6,15H2
InChIKeyCGMNSAGYVPRHHU-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.71
Rot. Bonds2

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

3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102689200) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102689200
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNCc1c(F)cccc1N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C13H13FN2O3/c14-8-2-1-3-9(7(8)6-15)16-12(17)10-4-5-11(19-10)13(16)18/h1-3,10-11H,4-6,15H2
InChIKeyCGMNSAGYVPRHHU-UHFFFAOYSA-N
XLogP0.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione 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-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102689200) is 3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is NCc1c(F)cccc1N1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is CGMNSAGYVPRHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-8-2-1-3-9(7(8)6-15)16-12(17)10-4-5-11(19-10)13(16)18/h1-3,10-11H,4-6,15H2.
What are the key properties of 3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 264.26 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-3-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102689200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).