2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid

C12H21NO3 — CID 63905111

IUPAC2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid
SMILESCC(C)=CCN1CCC(OCC(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-10(2)3-6-13-7-4-11(5-8-13)16-9-12(14)15/h3,11H,4-9H2,1-2H3,(H,14,15)
InChIKeyKJYKRONEGWFGHR-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.52
Rot. Bonds5

About 2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid

2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid (PubChem CID 63905111) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid
PubChem CID63905111
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid
SMILESCC(C)=CCN1CCC(OCC(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-10(2)3-6-13-7-4-11(5-8-13)16-9-12(14)15/h3,11H,4-9H2,1-2H3,(H,14,15)
InChIKeyKJYKRONEGWFGHR-UHFFFAOYSA-N
XLogP1.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid (CID 63905111) is 2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid is CC(C)=CCN1CCC(OCC(=O)O)CC1.
What is the InChIKey of 2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid?
The InChIKey is KJYKRONEGWFGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10(2)3-6-13-7-4-11(5-8-13)16-9-12(14)15/h3,11H,4-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid?
2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid has a molecular weight of 227.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbut-2-enyl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 63905111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).