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

C14H16N2O3 — CID 77000657

IUPAC3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1C(=O)NCCN1c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-10-14(19)15-8-9-16(10)12-5-2-11(3-6-12)4-7-13(17)18/h2-7,10H,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyJOPWHXPJXIVDKZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.11
Rot. Bonds3

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

3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 77000657) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID77000657
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1C(=O)NCCN1c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-10-14(19)15-8-9-16(10)12-5-2-11(3-6-12)4-7-13(17)18/h2-7,10H,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyJOPWHXPJXIVDKZ-UHFFFAOYSA-N
XLogP1.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 3107635
4-Acetamidocinnamic acid
CID 5357155
Butilfenin
CID 47894
2-(4-Acetyl-piperazin-1-yl)-N-(3-fluoro-4-methyl-phenyl)-acetamide
CID 24761096
N-(4-methylphenyl)-2-(3-oxopiperazin-2-yl)acetamide
CID 2949753
(Z)-4-[4-[4-(2-methylphenyl)piperazin-1-yl]anilino]-4-oxobut-2-enoic acid
CID 1820245
4-{2-[4-(2-Methylphenyl)-1-piperazinyl]anilino}-4-oxo-2-butenoic acid
CID 1820336
N-cyclohexyl-N'-(4-methylphenyl)ethanediamide
CID 2271538
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2460559
1-[4-(4-Methylanilino)piperidin-1-yl]ethanone
CID 5307205
2-(Hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 5717179
1-((S)-2-amino-3-methylbutanoyl)-N-((S)-1-((4-ethylphenyl)amino)-1-oxopropan-2-yl)piperidine-4-carboxamide hydrochloride
CID 24747631

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (CID 77000657) is 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is CC1C(=O)NCCN1c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is JOPWHXPJXIVDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-14(19)15-8-9-16(10)12-5-2-11(3-6-12)4-7-13(17)18/h2-7,10H,8-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77000657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).