1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one

C9H12FNO2 — CID 126992430

IUPAC1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(F)(CO)C1
InChIInChI=1S/C9H12FNO2/c1-2-3-8(13)11-5-4-9(10,6-11)7-12/h12H,4-7H2,1H3
InChIKeyGQJZCHRJGYJQDY-UHFFFAOYSA-N
MW185.20 g/mol
LogP-0.06
Rot. Bonds1

About 1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one

1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 126992430) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID126992430
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(F)(CO)C1
InChIInChI=1S/C9H12FNO2/c1-2-3-8(13)11-5-4-9(10,6-11)7-12/h12H,4-7H2,1H3
InChIKeyGQJZCHRJGYJQDY-UHFFFAOYSA-N
XLogP-0.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one (CID 126992430) is 1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(F)(CO)C1.
What is the InChIKey of 1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is GQJZCHRJGYJQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-2-3-8(13)11-5-4-9(10,6-11)7-12/h12H,4-7H2,1H3.
What are the key properties of 1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 185.20 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 126992430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).