3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile

C12H19N3O2 — CID 164626734

IUPAC3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCCN1CCN(C(=O)C(C)(C)C#N)[C@@H](C)C1=O
InChIInChI=1S/C12H19N3O2/c1-5-14-6-7-15(9(2)10(14)16)11(17)12(3,4)8-13/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyIAEFWHYLHOPUOI-VIFPVBQESA-N
MW237.30 g/mol
LogP0.62
Rot. Bonds2

About 3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile

3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 164626734) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
PubChem CID164626734
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCCN1CCN(C(=O)C(C)(C)C#N)[C@@H](C)C1=O
InChIInChI=1S/C12H19N3O2/c1-5-14-6-7-15(9(2)10(14)16)11(17)12(3,4)8-13/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyIAEFWHYLHOPUOI-VIFPVBQESA-N
XLogP0.62
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile (CID 164626734) is 3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile is CCN1CCN(C(=O)C(C)(C)C#N)[C@@H](C)C1=O.
What is the InChIKey of 3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is IAEFWHYLHOPUOI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O2/c1-5-14-6-7-15(9(2)10(14)16)11(17)12(3,4)8-13/h9H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of 3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 237.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 164626734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).