(2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile

C9H14N2O — CID 122533998

IUPAC(2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile
SMILESCC(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C
InChIInChI=1S/C9H14N2O/c1-6-8(5-10)4-9(7(2)12)11(6)3/h6,8-9H,4H2,1-3H3/t6-,8-,9-/m0/s1
InChIKeyACPSSRRHGKEDSL-XVYDVKMFSA-N
MW166.22 g/mol
LogP0.81
Rot. Bonds1

About (2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile

(2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile (PubChem CID 122533998) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile
PubChem CID122533998
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile
SMILESCC(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C
InChIInChI=1S/C9H14N2O/c1-6-8(5-10)4-9(7(2)12)11(6)3/h6,8-9H,4H2,1-3H3/t6-,8-,9-/m0/s1
InChIKeyACPSSRRHGKEDSL-XVYDVKMFSA-N
XLogP0.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile?
The IUPAC name of (2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile (CID 122533998) is (2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile is CC(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C.
What is the InChIKey of (2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile?
The InChIKey is ACPSSRRHGKEDSL-XVYDVKMFSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6-8(5-10)4-9(7(2)12)11(6)3/h6,8-9H,4H2,1-3H3/t6-,8-,9-/m0/s1.
What are the key properties of (2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile?
(2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-acetyl-1,2-dimethylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 122533998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).