2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid

C14H23NO3 — CID 114190049

IUPAC2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid
SMILESCC(C)(C)C#CCN1CCC(OCC(=O)O)CC1
InChIInChI=1S/C14H23NO3/c1-14(2,3)7-4-8-15-9-5-12(6-10-15)18-11-13(16)17/h12H,5-6,8-11H2,1-3H3,(H,16,17)
InChIKeyZRAQJNVNHRUVKC-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.60
Rot. Bonds4

About 2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid

2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid (PubChem CID 114190049) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid
PubChem CID114190049
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid
SMILESCC(C)(C)C#CCN1CCC(OCC(=O)O)CC1
InChIInChI=1S/C14H23NO3/c1-14(2,3)7-4-8-15-9-5-12(6-10-15)18-11-13(16)17/h12H,5-6,8-11H2,1-3H3,(H,16,17)
InChIKeyZRAQJNVNHRUVKC-UHFFFAOYSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid (CID 114190049) is 2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid is CC(C)(C)C#CCN1CCC(OCC(=O)O)CC1.
What is the InChIKey of 2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid?
The InChIKey is ZRAQJNVNHRUVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)7-4-8-15-9-5-12(6-10-15)18-11-13(16)17/h12H,5-6,8-11H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid?
2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid has a molecular weight of 253.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 114190049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).