2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid

C14H27NO2 — CID 62931841

IUPAC2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CN1CCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C14H27NO2/c1-5-14(6-2,12(16)17)11-15-9-7-13(3,4)8-10-15/h5-11H2,1-4H3,(H,16,17)
InChIKeyJVTZHSOHTORUMZ-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.00
Rot. Bonds5

About 2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid

2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid (PubChem CID 62931841) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid
PubChem CID62931841
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CN1CCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C14H27NO2/c1-5-14(6-2,12(16)17)11-15-9-7-13(3,4)8-10-15/h5-11H2,1-4H3,(H,16,17)
InChIKeyJVTZHSOHTORUMZ-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid (CID 62931841) is 2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(CN1CCC(C)(C)CC1)C(=O)O.
What is the InChIKey of 2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is JVTZHSOHTORUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-14(6-2,12(16)17)11-15-9-7-13(3,4)8-10-15/h5-11H2,1-4H3,(H,16,17).
What are the key properties of 2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid?
2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 62931841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).