(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile

C6H9FN2 — CID 59689219

IUPAC(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile
SMILESCN1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C6H9FN2/c1-9-4-5(7)2-6(9)3-8/h5-6H,2,4H2,1H3/t5-,6-/m0/s1
InChIKeyMJKFDFXOLBSWGH-WDSKDSINSA-N
MW128.15 g/mol
LogP0.55
Rot. Bonds

About (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile (PubChem CID 59689219) has the molecular formula C6H9FN2 and a molecular weight of 128.15 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile
PubChem CID59689219
Molecular FormulaC6H9FN2
Molecular Weight128.15 g/mol
Exact Mass128.07
IUPAC Name(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile
SMILESCN1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C6H9FN2/c1-9-4-5(7)2-6(9)3-8/h5-6H,2,4H2,1H3/t5-,6-/m0/s1
InChIKeyMJKFDFXOLBSWGH-WDSKDSINSA-N
XLogP0.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.15
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile (CID 59689219) is (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile is CN1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile?
The InChIKey is MJKFDFXOLBSWGH-WDSKDSINSA-N. The full InChI is InChI=1S/C6H9FN2/c1-9-4-5(7)2-6(9)3-8/h5-6H,2,4H2,1H3/t5-,6-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile has a molecular weight of 128.15 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 59689219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).