2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid

C14H25NO3 — CID 116537076

IUPAC2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC1CCN(C(=O)C(C(=O)O)C(C)(C)C)C(C)C1
InChIInChI=1S/C14H25NO3/c1-9-6-7-15(10(2)8-9)12(16)11(13(17)18)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,18)
InChIKeyHULIQHPXJWGQNK-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.38
Rot. Bonds2

About 2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid

2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid (PubChem CID 116537076) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
PubChem CID116537076
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC1CCN(C(=O)C(C(=O)O)C(C)(C)C)C(C)C1
InChIInChI=1S/C14H25NO3/c1-9-6-7-15(10(2)8-9)12(16)11(13(17)18)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,18)
InChIKeyHULIQHPXJWGQNK-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid (CID 116537076) is 2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid is CC1CCN(C(=O)C(C(=O)O)C(C)(C)C)C(C)C1.
What is the InChIKey of 2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid?
The InChIKey is HULIQHPXJWGQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-9-6-7-15(10(2)8-9)12(16)11(13(17)18)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid?
2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116537076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).