(E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid

C11H18N2O3 — CID 6049168

IUPAC(E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid
SMILESCCCN1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-2-5-12-6-8-13(9-7-12)10(14)3-4-11(15)16/h3-4H,2,5-9H2,1H3,(H,15,16)/b4-3+
InChIKeyDQCPGFQRSITIKX-ONEGZZNKSA-N
MW226.28 g/mol
LogP0.18
Rot. Bonds4

About (E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid

(E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid (PubChem CID 6049168) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid
PubChem CID6049168
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid
SMILESCCCN1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-2-5-12-6-8-13(9-7-12)10(14)3-4-11(15)16/h3-4H,2,5-9H2,1H3,(H,15,16)/b4-3+
InChIKeyDQCPGFQRSITIKX-ONEGZZNKSA-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'}

Analyze (E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(3-Carboxy-acryloyl)-piperazin-1-yl]-4-oxo-but-2-enoic acid
CID 717779
2-Methyl-4-(4-methyl-piperazin-1-yl)-4-oxo-but-2-enoic acid
CID 739322
4-(4-Methyl-piperazin-1-yl)-4-oxo-but-2-enoic acid
CID 1678754
4-(4-Ethyl-1-piperazinyl)-4-oxo-2-butenoic acid
CID 1561995
(E)-4-oxo-4-piperidin-1-ylbut-2-enoic acid
CID 1678780
N,N-Diethylmaleamic acid
CID 1678749
CID 729790
CID 729790
4-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 2796283
(E)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 5712261
(2Z)-4-oxo-4-(piperidin-1-yl)but-2-enoic acid
CID 1678778
(E)-4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid
CID 729791
2-Methyl-4-(4-methyl-1-piperazinyl)-4-oxo-2-butenoic acid
CID 1674610

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid (CID 6049168) is (E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid is CCCN1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid?
The InChIKey is DQCPGFQRSITIKX-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-5-12-6-8-13(9-7-12)10(14)3-4-11(15)16/h3-4H,2,5-9H2,1H3,(H,15,16)/b4-3+.
What are the key properties of (E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid?
(E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic 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 (E)-4-oxo-4-(4-propylpiperazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 6049168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).