(2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile

C10H15FN2O — CID 176757685

IUPAC(2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C10H15FN2O/c1-10(2,3)9(14)13-6-7(11)4-8(13)5-12/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1
InChIKeyFHEPJRCPXXGOGP-YUMQZZPRSA-N
MW198.24 g/mol
LogP1.50
Rot. Bonds

About (2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 176757685) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is (2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile
PubChem CID176757685
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name(2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C10H15FN2O/c1-10(2,3)9(14)13-6-7(11)4-8(13)5-12/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1
InChIKeyFHEPJRCPXXGOGP-YUMQZZPRSA-N
XLogP1.50
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Acetylpyrrolidine-2-carbonitrile
CID 17860915
2,2-Dimethyl-3-oxo-3-(pyrrolidin-1-yl)propanenitrile
CID 26365911
(S)-1-Acetylpyrrolidine-2-carbonitrile
CID 45087742
Acetyl-2-cyano-(s)-pyrrolidine monohydrochloride salt
CID 129717511
4-Fluoro-1-propanoylpyrrolidine-2-carbonitrile
CID 58959868
(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbonitrile
CID 59684989
(2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68784668
(2S,4R)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785102
(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785301
(2R,4R)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68789728
(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 71153674
1-Acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 77553249

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile (CID 176757685) is (2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile is CC(C)(C)C(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is FHEPJRCPXXGOGP-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-10(2,3)9(14)13-6-7(11)4-8(13)5-12/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 198.24 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 176757685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).