3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile

C9H15FN2O — CID 131131698

IUPAC3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(CO)CN1CCC(F)(C#N)C1
InChIInChI=1S/C9H15FN2O/c1-8(5-13)4-12-3-2-9(10,6-11)7-12/h8,13H,2-5,7H2,1H3
InChIKeyWSTZLYOTXGKLQW-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.55
Rot. Bonds3

About 3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile

3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 131131698) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is 3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile
PubChem CID131131698
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile
SMILESCC(CO)CN1CCC(F)(C#N)C1
InChIInChI=1S/C9H15FN2O/c1-8(5-13)4-12-3-2-9(10,6-11)7-12/h8,13H,2-5,7H2,1H3
InChIKeyWSTZLYOTXGKLQW-UHFFFAOYSA-N
XLogP0.55
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Fluoro-1-(1-hydroxypropyl)-4-methylpyrrolidine-2-carbonitrile
CID 174277402
3,3,3-Trifluoro-2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]propanenitrile
CID 103368000
2-[3-Fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile
CID 126992186
3-(3-Fluoro-3-methylpyrrolidin-1-yl)-2-methylpropan-1-ol
CID 130643250
3-fluoro-1-[(2S)-2-hydroxybutyl]pyrrolidine-3-carbonitrile
CID 130709246
3-Fluoro-1-(2-hydroxybutyl)pyrrolidine-3-carbonitrile
CID 130979445
2-[3-Fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]butanenitrile
CID 131153866
1-(3-Fluoro-2-hydroxypropyl)pyrrolidine-3-carbonitrile
CID 165778046
4-Hydroxy-1-methylpyrrolidine-3-carbonitrile
CID 20697380
(3R,4S)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile
CID 67523045
(3S,4R)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile
CID 89687967
(3R,4R)-4-hydroxy-1-methylpyrrolidine-3-carbonitrile
CID 89687971

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile (CID 131131698) is 3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile is CC(CO)CN1CCC(F)(C#N)C1.
What is the InChIKey of 3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is WSTZLYOTXGKLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-8(5-13)4-12-3-2-9(10,6-11)7-12/h8,13H,2-5,7H2,1H3.
What are the key properties of 3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile?
3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 186.23 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(3-hydroxy-2-methylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 131131698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).