JDQQGIODXIIWMY-UHFFFAOYSA-N

C₁₂H₂₀F₂N₂O₂ — CID 158886143

About JDQQGIODXIIWMY-UHFFFAOYSA-N

JDQQGIODXIIWMY-UHFFFAOYSA-N (PubChem CID 158886143) has the molecular formula C₁₂H₂₀F₂N₂O₂ and a molecular weight of 262.30 g/mol. Its IUPAC name is tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate.

Molecular Properties

• Compound Name: JDQQGIODXIIWMY-UHFFFAOYSA-N
• PubChem CID: 158886143
• Molecular Formula: C₁₂H₂₀F₂N₂O₂
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.15
• IUPAC Name: tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate
• SMILES: C=CCN1CC(NC(=O)OC(C)(C)C)C(F)(F)C1
• InChI: InChI=1S/C12H20F2N2O2/c1-5-6-16-7-9(12(13,14)8-16)15-10(17)18-11(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,15,17)
• InChIKey: JDQQGIODXIIWMY-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.30
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of JDQQGIODXIIWMY-UHFFFAOYSA-N?

The IUPAC name of JDQQGIODXIIWMY-UHFFFAOYSA-N (CID 158886143) is tert-butyl N-(4,4-difluoro-1-prop-2-enylpyrrolidin-3-yl)carbamate.

What is the SMILES notation for JDQQGIODXIIWMY-UHFFFAOYSA-N?

The canonical SMILES for JDQQGIODXIIWMY-UHFFFAOYSA-N is C=CCN1CC(NC(=O)OC(C)(C)C)C(F)(F)C1.

What is the InChIKey of JDQQGIODXIIWMY-UHFFFAOYSA-N?

The InChIKey is JDQQGIODXIIWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c1-5-6-16-7-9(12(13,14)8-16)15-10(17)18-11(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,15,17).

What are the key properties of JDQQGIODXIIWMY-UHFFFAOYSA-N?

JDQQGIODXIIWMY-UHFFFAOYSA-N has a molecular weight of 262.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for JDQQGIODXIIWMY-UHFFFAOYSA-N is sourced from PubChem (CID 158886143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158886143 — identifiers, structure, computed properties (public domain)

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