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

C12H18F2N4O3 — CID 123175200

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

4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 123175200) has the molecular formula C12H18F2N4O3 and a molecular weight of 304.30 g/mol. Its IUPAC name is 4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
• PubChem CID: 123175200
• Molecular Formula: C12H18F2N4O3
• Molecular Weight: 304.30 g/mol
• Exact Mass: 304.13
• IUPAC Name: 4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
• SMILES: CN1CCC(ONC(=O)C2CC(F)(F)C3CN2C(=O)N3)C1
• InChI: InChI=1S/C12H18F2N4O3/c1-17-3-2-7(5-17)21-16-10(19)8-4-12(13,14)9-6-18(8)11(20)15-9/h7-9H,2-6H2,1H3,(H,15,20)(H,16,19)
• InChIKey: ZVXXWICPGWJPMQ-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.30
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

The IUPAC name of 4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 123175200) is 4,4-difluoro-N-(1-methylpyrrolidin-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-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

The canonical SMILES for 4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CN1CCC(ONC(=O)C2CC(F)(F)C3CN2C(=O)N3)C1.

What is the InChIKey of 4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

The InChIKey is ZVXXWICPGWJPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O3/c1-17-3-2-7(5-17)21-16-10(19)8-4-12(13,14)9-6-18(8)11(20)15-9/h7-9H,2-6H2,1H3,(H,15,20)(H,16,19).

What are the key properties of 4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

4,4-difluoro-N-(1-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 304.30 g/mol, XLogP of -0.46, 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-methylpyrrolidin-3-yl)oxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 123175200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).