1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone

C13H25NO — CID 59148159

IUPAC1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCC(C)(C)C)C1
InChIInChI=1S/C13H25NO/c1-11(15)14-9-5-6-12(10-14)7-8-13(2,3)4/h12H,5-10H2,1-4H3
InChIKeyVQCKMTVHIJRZJT-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.07
Rot. Bonds2

About 1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone

1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone (PubChem CID 59148159) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone
PubChem CID59148159
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCC(C)(C)C)C1
InChIInChI=1S/C13H25NO/c1-11(15)14-9-5-6-12(10-14)7-8-13(2,3)4/h12H,5-10H2,1-4H3
InChIKeyVQCKMTVHIJRZJT-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone (CID 59148159) is 1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone is CC(=O)N1CCCC(CCC(C)(C)C)C1.
What is the InChIKey of 1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone?
The InChIKey is VQCKMTVHIJRZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-11(15)14-9-5-6-12(10-14)7-8-13(2,3)4/h12H,5-10H2,1-4H3.
What are the key properties of 1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone?
1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone has a molecular weight of 211.35 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylbutyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 59148159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).