3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid

C15H16N2O4 — CID 76980915

IUPAC3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCN1CCN(Cc2ccc(C=CC(=O)O)cc2)C(=O)C1=O
InChIInChI=1S/C15H16N2O4/c1-16-8-9-17(15(21)14(16)20)10-12-4-2-11(3-5-12)6-7-13(18)19/h2-7H,8-10H2,1H3,(H,18,19)
InChIKeyLIQODGVBLXWQFU-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.58
Rot. Bonds4

About 3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76980915) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76980915
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCN1CCN(Cc2ccc(C=CC(=O)O)cc2)C(=O)C1=O
InChIInChI=1S/C15H16N2O4/c1-16-8-9-17(15(21)14(16)20)10-12-4-2-11(3-5-12)6-7-13(18)19/h2-7H,8-10H2,1H3,(H,18,19)
InChIKeyLIQODGVBLXWQFU-UHFFFAOYSA-N
XLogP0.58
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-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

3-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76980914
1-benzyl-4-methylpiperazine-2,3-dione;ethane
CID 142485528
3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76944834
3-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76944821
3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78918629
(E)-3-[4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 62964340
3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909190
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
CID 53135358
2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
CID 115461171
1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 62927376
3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908606

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76980915) is 3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid is CN1CCN(Cc2ccc(C=CC(=O)O)cc2)C(=O)C1=O.
What is the InChIKey of 3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is LIQODGVBLXWQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-16-8-9-17(15(21)14(16)20)10-12-4-2-11(3-5-12)6-7-13(18)19/h2-7H,8-10H2,1H3,(H,18,19).
What are the key properties of 3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 288.30 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76980915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).