3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid

C12H22N2O2 — CID 43522321

IUPAC3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid
SMILESCC(C)=CCN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O2/c1-11(2)3-5-13-7-9-14(10-8-13)6-4-12(15)16/h3H,4-10H2,1-2H3,(H,15,16)
InChIKeyLGQCPHWEOLVPFQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.04
Rot. Bonds5

About 3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid

3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid (PubChem CID 43522321) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid
PubChem CID43522321
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid
SMILESCC(C)=CCN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O2/c1-11(2)3-5-13-7-9-14(10-8-13)6-4-12(15)16/h3H,4-10H2,1-2H3,(H,15,16)
InChIKeyLGQCPHWEOLVPFQ-UHFFFAOYSA-N
XLogP1.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.04
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 3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid (CID 43522321) is 3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid is CC(C)=CCN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid?
The InChIKey is LGQCPHWEOLVPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-11(2)3-5-13-7-9-14(10-8-13)6-4-12(15)16/h3H,4-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid?
3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid has a molecular weight of 226.32 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbut-2-enyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).