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

C12H22N2O3 — CID 43397013

IUPAC3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC2CCCO2)CC1
InChIInChI=1S/C12H22N2O3/c15-12(16)3-4-13-5-7-14(8-6-13)10-11-2-1-9-17-11/h11H,1-10H2,(H,15,16)
InChIKeyVVDJUFZTGNQRKM-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.26
Rot. Bonds5

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

3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid (PubChem CID 43397013) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
PubChem CID43397013
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC2CCCO2)CC1
InChIInChI=1S/C12H22N2O3/c15-12(16)3-4-13-5-7-14(8-6-13)10-11-2-1-9-17-11/h11H,1-10H2,(H,15,16)
InChIKeyVVDJUFZTGNQRKM-UHFFFAOYSA-N
XLogP0.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid (CID 43397013) is 3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CC2CCCO2)CC1.
What is the InChIKey of 3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The InChIKey is VVDJUFZTGNQRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c15-12(16)3-4-13-5-7-14(8-6-13)10-11-2-1-9-17-11/h11H,1-10H2,(H,15,16).
What are the key properties of 3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid?
3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43397013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).