2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid

C13H24N2O3 — CID 106824241

IUPAC2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid
SMILESCCOC1CC(CC(=O)O)(N2CCN(C)CC2)C1
InChIInChI=1S/C13H24N2O3/c1-3-18-11-8-13(9-11,10-12(16)17)15-6-4-14(2)5-7-15/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyOHTCXWYMDBTKKC-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.65
Rot. Bonds5

About 2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid

2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid (PubChem CID 106824241) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid
PubChem CID106824241
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid
SMILESCCOC1CC(CC(=O)O)(N2CCN(C)CC2)C1
InChIInChI=1S/C13H24N2O3/c1-3-18-11-8-13(9-11,10-12(16)17)15-6-4-14(2)5-7-15/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyOHTCXWYMDBTKKC-UHFFFAOYSA-N
XLogP0.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid?
The IUPAC name of 2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid (CID 106824241) is 2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid?
The canonical SMILES for 2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid is CCOC1CC(CC(=O)O)(N2CCN(C)CC2)C1.
What is the InChIKey of 2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid?
The InChIKey is OHTCXWYMDBTKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-18-11-8-13(9-11,10-12(16)17)15-6-4-14(2)5-7-15/h11H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid?
2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid has a molecular weight of 256.35 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-1-(4-methylpiperazin-1-yl)cyclobutyl]acetic acid is sourced from PubChem (CID 106824241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).