3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid

C13H24N2O3 — CID 43522369

IUPAC3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC2CCCCO2)CC1
InChIInChI=1S/C13H24N2O3/c16-13(17)4-5-14-6-8-15(9-7-14)11-12-3-1-2-10-18-12/h12H,1-11H2,(H,16,17)
InChIKeyDJKAMTSABSWSBT-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.65
Rot. Bonds5

About 3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid

3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid (PubChem CID 43522369) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid
PubChem CID43522369
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC2CCCCO2)CC1
InChIInChI=1S/C13H24N2O3/c16-13(17)4-5-14-6-8-15(9-7-14)11-12-3-1-2-10-18-12/h12H,1-11H2,(H,16,17)
InChIKeyDJKAMTSABSWSBT-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 3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid (CID 43522369) is 3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CC2CCCCO2)CC1.
What is the InChIKey of 3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The InChIKey is DJKAMTSABSWSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c16-13(17)4-5-14-6-8-15(9-7-14)11-12-3-1-2-10-18-12/h12H,1-11H2,(H,16,17).
What are the key properties of 3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid?
3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic 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 3-[4-(oxan-2-ylmethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).