1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

C₁₀H₁₈FNO₂ — CID 155411439

About 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 155411439) has the molecular formula C₁₀H₁₈FNO₂ and a molecular weight of 203.26 g/mol. Its IUPAC name is 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
• PubChem CID: 155411439
• Molecular Formula: C₁₀H₁₈FNO₂
• Molecular Weight: 203.26 g/mol
• Exact Mass: 203.13
• IUPAC Name: 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
• SMILES: CC(C)(C)CC(=O)N1CC(O)C(F)C1
• InChI: InChI=1S/C10H18FNO2/c1-10(2,3)4-9(14)12-5-7(11)8(13)6-12/h7-8,13H,4-6H2,1-3H3
• InChIKey: HQKBHZZTEVBAPP-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	203.26
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?

The IUPAC name of 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (CID 155411439) is 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CC(O)C(F)C1.

What is the InChIKey of 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?

The InChIKey is HQKBHZZTEVBAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO2/c1-10(2,3)4-9(14)12-5-7(11)8(13)6-12/h7-8,13H,4-6H2,1-3H3.

What are the key properties of 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?

1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 203.26 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 155411439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155411439 — identifiers, structure, computed properties (public domain)

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