DGQFWUPOVIWAGY-UHFFFAOYSA-N

C₁₃H₁₉F₂NO₄ — CID 140878878

About DGQFWUPOVIWAGY-UHFFFAOYSA-N

DGQFWUPOVIWAGY-UHFFFAOYSA-N (PubChem CID 140878878) has the molecular formula C₁₃H₁₉F₂NO₄ and a molecular weight of 291.29 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: DGQFWUPOVIWAGY-UHFFFAOYSA-N
• PubChem CID: 140878878
• Molecular Formula: C₁₃H₁₉F₂NO₄
• Molecular Weight: 291.29 g/mol
• Exact Mass: 291.13
• IUPAC Name: tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate
• SMILES: COC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1(F)F
• InChI: InChI=1S/C13H19F2NO4/c1-12(2,3)20-11(18)16-6-5-9(7-10(17)19-4)13(14,15)8-16/h7H,5-6,8H2,1-4H3
• InChIKey: DGQFWUPOVIWAGY-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.29
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of DGQFWUPOVIWAGY-UHFFFAOYSA-N (CID 140878878) is tert-butyl 3,3-difluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylate.

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

The canonical SMILES for DGQFWUPOVIWAGY-UHFFFAOYSA-N is COC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1(F)F.

What is the InChIKey of DGQFWUPOVIWAGY-UHFFFAOYSA-N?

The InChIKey is DGQFWUPOVIWAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-12(2,3)20-11(18)16-6-5-9(7-10(17)19-4)13(14,15)8-16/h7H,5-6,8H2,1-4H3.

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

DGQFWUPOVIWAGY-UHFFFAOYSA-N has a molecular weight of 291.29 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for DGQFWUPOVIWAGY-UHFFFAOYSA-N is sourced from PubChem (CID 140878878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140878878 — identifiers, structure, computed properties (public domain)

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