(2S)-1-acetylpyrrolidine-2-carbonitrile

C7H10N2O — CID 45087742

IUPAC(2S)-1-acetylpyrrolidine-2-carbonitrile
SMILESCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C7H10N2O/c1-6(10)9-4-2-3-7(9)5-8/h7H,2-4H2,1H3/t7-/m0/s1
InChIKeyZHUTVLURGLOKMO-ZETCQYMHSA-N
MW138.17 g/mol
LogP0.52
Rot. Bonds

About (2S)-1-acetylpyrrolidine-2-carbonitrile

(2S)-1-acetylpyrrolidine-2-carbonitrile (PubChem CID 45087742) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is (2S)-1-acetylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-acetylpyrrolidine-2-carbonitrile
PubChem CID45087742
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name(2S)-1-acetylpyrrolidine-2-carbonitrile
SMILESCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C7H10N2O/c1-6(10)9-4-2-3-7(9)5-8/h7H,2-4H2,1H3/t7-/m0/s1
InChIKeyZHUTVLURGLOKMO-ZETCQYMHSA-N
XLogP0.52
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Methyl-1-pyrrolidinyl)-ethanone
CID 12444172
1-Acetylpyrrolidine-2-carbonitrile
CID 17860915
N-Trifluoroacetyl-2-cyanopyrrolidine
CID 579242
(2S)-1-(2-bromoacetyl)pyrrolidine-2-carbonitrile
CID 11031276
Glycyl-2-cyanopyrrolidine
CID 22181694
(S)-1-(2-Aminoacetyl)pyrrolidine-2-carbonitrile
CID 57726584
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-acetylpyrrolidine-2-carbonitrile (CID 45087742) is (2S)-1-acetylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-acetylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-acetylpyrrolidine-2-carbonitrile is CC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-acetylpyrrolidine-2-carbonitrile?
The InChIKey is ZHUTVLURGLOKMO-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H10N2O/c1-6(10)9-4-2-3-7(9)5-8/h7H,2-4H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-1-acetylpyrrolidine-2-carbonitrile?
(2S)-1-acetylpyrrolidine-2-carbonitrile has a molecular weight of 138.17 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 45087742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).