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

C6H7FN2O — CID 89160328

IUPAC(2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C=O
InChIInChI=1S/C6H7FN2O/c7-5-1-6(2-8)9(3-5)4-10/h4-6H,1,3H2/t5-,6-/m0/s1
InChIKeyGNLNLTIUVCCMKL-WDSKDSINSA-N
MW142.13 g/mol
LogP0.08
Rot. Bonds1

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

(2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile (PubChem CID 89160328) has the molecular formula C6H7FN2O and a molecular weight of 142.13 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile
PubChem CID89160328
Molecular FormulaC6H7FN2O
Molecular Weight142.13 g/mol
Exact Mass142.05
IUPAC Name(2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C=O
InChIInChI=1S/C6H7FN2O/c7-5-1-6(2-8)9(3-5)4-10/h4-6H,1,3H2/t5-,6-/m0/s1
InChIKeyGNLNLTIUVCCMKL-WDSKDSINSA-N
XLogP0.08
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.13
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile (CID 89160328) is (2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C=O.
What is the InChIKey of (2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile?
The InChIKey is GNLNLTIUVCCMKL-WDSKDSINSA-N. The full InChI is InChI=1S/C6H7FN2O/c7-5-1-6(2-8)9(3-5)4-10/h4-6H,1,3H2/t5-,6-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-formylpyrrolidine-2-carbonitrile has a molecular weight of 142.13 g/mol, XLogP of 0.08, 1 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-formylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 89160328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).