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

C8H11FN2O — CID 59684989

IUPAC(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile
SMILESCCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C8H11FN2O/c1-2-8(12)11-5-6(9)3-7(11)4-10/h6-7H,2-3,5H2,1H3/t6-,7-/m0/s1
InChIKeyCZRGPRCDZZZJIN-BQBZGAKWSA-N
MW170.19 g/mol
LogP0.86
Rot. Bonds1

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

(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile (PubChem CID 59684989) has the molecular formula C8H11FN2O and a molecular weight of 170.19 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile
PubChem CID59684989
Molecular FormulaC8H11FN2O
Molecular Weight170.19 g/mol
Exact Mass170.09
IUPAC Name(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile
SMILESCCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C8H11FN2O/c1-2-8(12)11-5-6(9)3-7(11)4-10/h6-7H,2-3,5H2,1H3/t6-,7-/m0/s1
InChIKeyCZRGPRCDZZZJIN-BQBZGAKWSA-N
XLogP0.86
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.86
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-propanoylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile (CID 59684989) is (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile is CCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile?
The InChIKey is CZRGPRCDZZZJIN-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H11FN2O/c1-2-8(12)11-5-6(9)3-7(11)4-10/h6-7H,2-3,5H2,1H3/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile has a molecular weight of 170.19 g/mol, XLogP of 0.86, 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-propanoylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 59684989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).