2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide

C12H20N2O2 — CID 142180191

IUPAC2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide
SMILESCC(C)C(NC(=O)CC(C)(C)C)C(=O)C#N
InChIInChI=1S/C12H20N2O2/c1-8(2)11(9(15)7-13)14-10(16)6-12(3,4)5/h8,11H,6H2,1-5H3,(H,14,16)
InChIKeyAARNLWTYTSLKRK-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.66
Rot. Bonds4

About 2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide

2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide (PubChem CID 142180191) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide.

Molecular Properties

Compound Name2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide
PubChem CID142180191
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide
SMILESCC(C)C(NC(=O)CC(C)(C)C)C(=O)C#N
InChIInChI=1S/C12H20N2O2/c1-8(2)11(9(15)7-13)14-10(16)6-12(3,4)5/h8,11H,6H2,1-5H3,(H,14,16)
InChIKeyAARNLWTYTSLKRK-UHFFFAOYSA-N
XLogP1.66
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-N-[(3R)-2-methyl-4-oxopentan-3-yl]butanamide
CID 142180452
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10686752
3,3-dimethyl-N-(4-methyl-3-oxopentan-2-yl)butanamide
CID 89004719
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
CID 86977052
N-(1-cyanoethyl)-3-methoxy-3-methylbutanamide
CID 103020102
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785
3,3-dimethyl-N-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)butanamide
CID 58938787
3,3-dimethyl-N-pent-1-yn-3-ylbutanamide
CID 103578952
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-dimethylbutanamide
CID 62093697
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120
N-(2,5,5-trimethyl-4-oxohexan-3-yl)propanamide
CID 126543294

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide?
The IUPAC name of 2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide (CID 142180191) is 2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide.
What is the SMILES notation for 2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide?
The canonical SMILES for 2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide is CC(C)C(NC(=O)CC(C)(C)C)C(=O)C#N.
What is the InChIKey of 2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide?
The InChIKey is AARNLWTYTSLKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(2)11(9(15)7-13)14-10(16)6-12(3,4)5/h8,11H,6H2,1-5H3,(H,14,16).
What are the key properties of 2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide?
2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide has a molecular weight of 224.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide is sourced from PubChem (CID 142180191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).