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

C7H9FN2O — CID 68785301

IUPAC(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C7H9FN2O/c1-5(11)10-4-6(8)2-7(10)3-9/h6-7H,2,4H2,1H3/t6-,7-/m0/s1
InChIKeyPTSPKMINRZNMJA-BQBZGAKWSA-N
MW156.16 g/mol
LogP0.47
Rot. Bonds

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

(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 68785301) has the molecular formula C7H9FN2O and a molecular weight of 156.16 g/mol. Its IUPAC name is (2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
PubChem CID68785301
Molecular FormulaC7H9FN2O
Molecular Weight156.16 g/mol
Exact Mass156.07
IUPAC Name(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C7H9FN2O/c1-5(11)10-4-6(8)2-7(10)3-9/h6-7H,2,4H2,1H3/t6-,7-/m0/s1
InChIKeyPTSPKMINRZNMJA-BQBZGAKWSA-N
XLogP0.47
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Acetylpyrrolidine-2-carbonitrile
CID 17860915
N-Trifluoroacetyl-2-cyanopyrrolidine
CID 579242
(S)-1-Acetylpyrrolidine-2-carbonitrile
CID 45087742
Acetyl-2-cyano-(s)-pyrrolidine monohydrochloride salt
CID 129717511
(2S,4S)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 21090395
1-(2-Bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 23149695
1-(4-Fluoro-2-methylpyrrolidin-1-yl)ethanone
CID 57687004
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
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
(2S,4R)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785102

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile (CID 68785301) is (2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile is CC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is PTSPKMINRZNMJA-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H9FN2O/c1-5(11)10-4-6(8)2-7(10)3-9/h6-7H,2,4H2,1H3/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 156.16 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 68785301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).