3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid

C10H16N2O3 — CID 77006338

IUPAC3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCNC(=O)C1C
InChIInChI=1S/C10H16N2O3/c1-7(5-9(13)14)6-12-4-3-11-10(15)8(12)2/h5,8H,3-4,6H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyTTXIDQZDTNKSES-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.16
Rot. Bonds3

About 3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid

3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid (PubChem CID 77006338) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid
PubChem CID77006338
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCNC(=O)C1C
InChIInChI=1S/C10H16N2O3/c1-7(5-9(13)14)6-12-4-3-11-10(15)8(12)2/h5,8H,3-4,6H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyTTXIDQZDTNKSES-UHFFFAOYSA-N
XLogP-0.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid
CID 143023762
(E)-2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate
CID 1674609
(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 142813572
(E)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 148575896
(Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid
CID 150061340
ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine
CID 159230166
(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine
CID 160773018
2-Methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate
CID 5240299
(Z)-2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate
CID 5562554
(E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 43578370
N-cyclopropyl-2-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propanamide
CID 47144090
(E)-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid
CID 54866889

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid (CID 77006338) is 3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid is CC(=CC(=O)O)CN1CCNC(=O)C1C.
What is the InChIKey of 3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid?
The InChIKey is TTXIDQZDTNKSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-7(5-9(13)14)6-12-4-3-11-10(15)8(12)2/h5,8H,3-4,6H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid?
3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid has a molecular weight of 212.25 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-3-oxopiperazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77006338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).