4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C11H16F2N4O3 — CID 123760316

IUPAC4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1CC(ONC(=O)C2CC(F)(F)C3CN2C(=O)N3)C1
InChIInChI=1S/C11H16F2N4O3/c1-16-3-6(4-16)20-15-9(18)7-2-11(12,13)8-5-17(7)10(19)14-8/h6-8H,2-5H2,1H3,(H,14,19)(H,15,18)
InChIKeyPJUOYBOTSAXHNT-UHFFFAOYSA-N
MW290.27 g/mol
LogP-0.85
Rot. Bonds3

About 4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 123760316) has the molecular formula C11H16F2N4O3 and a molecular weight of 290.27 g/mol. Its IUPAC name is 4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID123760316
Molecular FormulaC11H16F2N4O3
Molecular Weight290.27 g/mol
Exact Mass290.12
IUPAC Name4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1CC(ONC(=O)C2CC(F)(F)C3CN2C(=O)N3)C1
InChIInChI=1S/C11H16F2N4O3/c1-16-3-6(4-16)20-15-9(18)7-2-11(12,13)8-5-17(7)10(19)14-8/h6-8H,2-5H2,1H3,(H,14,19)(H,15,18)
InChIKeyPJUOYBOTSAXHNT-UHFFFAOYSA-N
XLogP-0.85
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide 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 4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of 4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 123760316) is 4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for 4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CN1CC(ONC(=O)C2CC(F)(F)C3CN2C(=O)N3)C1.
What is the InChIKey of 4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is PJUOYBOTSAXHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O3/c1-16-3-6(4-16)20-15-9(18)7-2-11(12,13)8-5-17(7)10(19)14-8/h6-8H,2-5H2,1H3,(H,14,19)(H,15,18).
What are the key properties of 4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 290.27 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-(1-methylazetidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 123760316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).