2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate

C₉H₁₃F₂NO₃ — CID 155549249

About 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate

2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 155549249) has the molecular formula C₉H₁₃F₂NO₃ and a molecular weight of 221.20 g/mol. Its IUPAC name is 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
• PubChem CID: 155549249
• Molecular Formula: C₉H₁₃F₂NO₃
• Molecular Weight: 221.20 g/mol
• Exact Mass: 221.09
• IUPAC Name: 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
• SMILES: CC(=O)N1CCC[C@H]1C(=O)OCC(F)F
• InChI: InChI=1S/C9H13F2NO3/c1-6(13)12-4-2-3-7(12)9(14)15-5-8(10)11/h7-8H,2-5H2,1H3/t7-/m0/s1
• InChIKey: XCCPBRIQPAPHIK-ZETCQYMHSA-N
• XLogP: 0.81
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	221.20
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?

The IUPAC name of 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate (CID 155549249) is 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate.

What is the SMILES notation for 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?

The canonical SMILES for 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate is CC(=O)N1CCC[C@H]1C(=O)OCC(F)F.

What is the InChIKey of 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?

The InChIKey is XCCPBRIQPAPHIK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-6(13)12-4-2-3-7(12)9(14)15-5-8(10)11/h7-8H,2-5H2,1H3/t7-/m0/s1.

What are the key properties of 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate?

2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 221.20 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 155549249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155549249 — identifiers, structure, computed properties (public domain)

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