3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid

C11H18N2O3 — CID 43522142

IUPAC3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid
SMILESC/C=C/C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-2-3-10(14)13-8-6-12(7-9-13)5-4-11(15)16/h2-3H,4-9H2,1H3,(H,15,16)/b3-2+
InChIKeyQAHRQUNVKYOVSY-NSCUHMNNSA-N
MW226.28 g/mol
LogP0.18
Rot. Bonds4

About 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid

3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid (PubChem CID 43522142) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid
PubChem CID43522142
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid
SMILESC/C=C/C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-2-3-10(14)13-8-6-12(7-9-13)5-4-11(15)16/h2-3H,4-9H2,1H3,(H,15,16)/b3-2+
InChIKeyQAHRQUNVKYOVSY-NSCUHMNNSA-N
XLogP0.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid (CID 43522142) is 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid is C/C=C/C(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid?
The InChIKey is QAHRQUNVKYOVSY-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-3-10(14)13-8-6-12(7-9-13)5-4-11(15)16/h2-3H,4-9H2,1H3,(H,15,16)/b3-2+.
What are the key properties of 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid?
3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).