2,2-dimethylpropanoic acid;piperidin-4-one

C10H19NO3 — CID 122437204

IUPAC2,2-dimethylpropanoic acid;piperidin-4-one
SMILESCC(C)(C)C(=O)O.O=C1CCNCC1
InChIInChI=1S/C5H9NO.C5H10O2/c7-5-1-3-6-4-2-5;1-5(2,3)4(6)7/h6H,1-4H2;1-3H3,(H,6,7)
InChIKeyAPIYFPNNNHUGBE-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.06
Rot. Bonds

About 2,2-dimethylpropanoic acid;piperidin-4-one

2,2-dimethylpropanoic acid;piperidin-4-one (PubChem CID 122437204) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2,2-dimethylpropanoic acid;piperidin-4-one.

Molecular Properties

Compound Name2,2-dimethylpropanoic acid;piperidin-4-one
PubChem CID122437204
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name2,2-dimethylpropanoic acid;piperidin-4-one
SMILESCC(C)(C)C(=O)O.O=C1CCNCC1
InChIInChI=1S/C5H9NO.C5H10O2/c7-5-1-3-6-4-2-5;1-5(2,3)4(6)7/h6H,1-4H2;1-3H3,(H,6,7)
InChIKeyAPIYFPNNNHUGBE-UHFFFAOYSA-N
XLogP1.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoic acid;piperidin-4-one?
The IUPAC name of 2,2-dimethylpropanoic acid;piperidin-4-one (CID 122437204) is 2,2-dimethylpropanoic acid;piperidin-4-one.
What is the SMILES notation for 2,2-dimethylpropanoic acid;piperidin-4-one?
The canonical SMILES for 2,2-dimethylpropanoic acid;piperidin-4-one is CC(C)(C)C(=O)O.O=C1CCNCC1.
What is the InChIKey of 2,2-dimethylpropanoic acid;piperidin-4-one?
The InChIKey is APIYFPNNNHUGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C5H10O2/c7-5-1-3-6-4-2-5;1-5(2,3)4(6)7/h6H,1-4H2;1-3H3,(H,6,7).
What are the key properties of 2,2-dimethylpropanoic acid;piperidin-4-one?
2,2-dimethylpropanoic acid;piperidin-4-one has a molecular weight of 201.27 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoic acid;piperidin-4-one is sourced from PubChem (CID 122437204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).