2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one

C9H14FNO2 — CID 130668032

IUPAC2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C9H14FNO2/c1-6(2)8(10)9(13)11-4-3-7(12)5-11/h7,12H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyOHLCVFPCHOARQO-ZETCQYMHSA-N
MW187.21 g/mol
LogP0.84
Rot. Bonds1

About 2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one

2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 130668032) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is 2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID130668032
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C9H14FNO2/c1-6(2)8(10)9(13)11-4-3-7(12)5-11/h7,12H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyOHLCVFPCHOARQO-ZETCQYMHSA-N
XLogP0.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 109873585
2-Fluoro-1-(3-hydroxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 130562003
2-fluoro-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 130992981
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 66260861
1-(3-Hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
CID 91486972
1-(3-Hydroxypyrrolidin-1-yl)-2-methylbut-2-en-1-one
CID 123917386
3-hydroxy-1-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
CID 140606089
1-(3-Hydroxypyrrolidin-1-yl)-3-methylbut-2-en-1-one
CID 62916908
1-(3-Hydroxybutyl)-3,4-dimethylpyrrole-2,5-dione
CID 64910869
1-(3-Hydroxypyrrolidin-1-yl)but-2-en-1-one
CID 76977730
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 79029910
1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
CID 79030023

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one (CID 130668032) is 2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one is CC(C)=C(F)C(=O)N1CC[C@H](O)C1.
What is the InChIKey of 2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is OHLCVFPCHOARQO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-6(2)8(10)9(13)11-4-3-7(12)5-11/h7,12H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of 2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one?
2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 187.21 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 130668032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).