1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile

C12H20N2O — CID 62897348

IUPAC1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
SMILESCCC(C)(C)C(=O)N1CCC(C#N)CC1
InChIInChI=1S/C12H20N2O/c1-4-12(2,3)11(15)14-7-5-10(9-13)6-8-14/h10H,4-8H2,1-3H3
InChIKeyCXUOGJJVKNQQBW-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.18
Rot. Bonds2

About 1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile

1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile (PubChem CID 62897348) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
PubChem CID62897348
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
SMILESCCC(C)(C)C(=O)N1CCC(C#N)CC1
InChIInChI=1S/C12H20N2O/c1-4-12(2,3)11(15)14-7-5-10(9-13)6-8-14/h10H,4-8H2,1-3H3
InChIKeyCXUOGJJVKNQQBW-UHFFFAOYSA-N
XLogP2.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-Methylpiperidino)-3-oxopropanenitrile
CID 300920
1-Piperidino-2-ethyl-1-butanone
CID 5052838
1-Acetylpiperidine-3-carbonitrile
CID 64443558
1-Acetylpiperidine-4-carbonitrile
CID 2756286
1-(4-Methylpiperidin-1-yl)butan-1-one
CID 304112
1-(1-Piperidinylcarbonyl)cyclopropanecarbonitrile
CID 10932008
N-(2-cyanoethyl)-N-(3-methylbutyl)-1-(prop-2-yn-1-yl)piperidine-4-carboxamide
CID 53602064
N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-1-(prop-2-yn-1-yl)piperidine-4-carboxamide
CID 53610024
1-[(2S)-2-[ethyl(methyl)amino]butanoyl]piperidine-4-carbonitrile
CID 164629334
(3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile
CID 164636184
3-(3-Tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile
CID 58394930
2-[1-(2,2-Dimethylpropanoyl)piperidin-4-yl]-4-fluorobutanenitrile
CID 126750149

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile (CID 62897348) is 1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile is CCC(C)(C)C(=O)N1CCC(C#N)CC1.
What is the InChIKey of 1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile?
The InChIKey is CXUOGJJVKNQQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-12(2,3)11(15)14-7-5-10(9-13)6-8-14/h10H,4-8H2,1-3H3.
What are the key properties of 1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile?
1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile has a molecular weight of 208.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile is sourced from PubChem (CID 62897348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).