2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one

C9H16FNO3 — CID 130655303

IUPAC2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(F)C(=O)N1CCC(O)(CO)C1
InChIInChI=1S/C9H16FNO3/c1-8(2,10)7(13)11-4-3-9(14,5-11)6-12/h12,14H,3-6H2,1-2H3
InChIKeyICAZSMJRESRIJH-UHFFFAOYSA-N
MW205.23 g/mol
LogP-0.31
Rot. Bonds2

About 2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one

2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 130655303) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is 2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID130655303
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Name2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(F)C(=O)N1CCC(O)(CO)C1
InChIInChI=1S/C9H16FNO3/c1-8(2,10)7(13)11-4-3-9(14,5-11)6-12/h12,14H,3-6H2,1-2H3
InChIKeyICAZSMJRESRIJH-UHFFFAOYSA-N
XLogP-0.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790231
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one
CID 138583476
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one
CID 146509960
1-(3-Fluoro-4-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 155411320
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
CID 157667079
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
CID 157667080
2-Fluoro-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 130165237
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluoro-2-methylpropan-1-one
CID 130165714
2-Fluoro-1-(3-hydroxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 130562003
1-(3,4-Dihydroxypyrrolidin-1-yl)-2-fluoro-2-methylpropan-1-one
CID 130562013
2,2,2-Trifluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 130608342
(2R)-1-[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 130615852

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 130655303) is 2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)(F)C(=O)N1CCC(O)(CO)C1.
What is the InChIKey of 2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ICAZSMJRESRIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-8(2,10)7(13)11-4-3-9(14,5-11)6-12/h12,14H,3-6H2,1-2H3.
What are the key properties of 2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 205.23 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 130655303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).