2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid

C13H22N2O3 — CID 77000751

IUPAC2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H22N2O3/c1-9(10(2)12(17)18)11(16)15-7-6-14(5)13(3,4)8-15/h6-8H2,1-5H3,(H,17,18)
InChIKeyXKNRXZFCNPLSHK-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.96
Rot. Bonds2

About 2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid (PubChem CID 77000751) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid
PubChem CID77000751
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H22N2O3/c1-9(10(2)12(17)18)11(16)15-7-6-14(5)13(3,4)8-15/h6-8H2,1-5H3,(H,17,18)
InChIKeyXKNRXZFCNPLSHK-UHFFFAOYSA-N
XLogP0.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.96
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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Related Compounds

1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 64592806
1-(3,3,4-trimethylpiperazine-1-carbonyl)piperidine-4-carboxylic acid
CID 63614384
(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168115
1-(3,3,4-trimethylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63614728
2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid
CID 76992793
3,3,4-trimethyl-N-propan-2-ylpiperazine-1-carboxamide
CID 116656011
3,3,4-trimethyl-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 116656025
(2R)-2-amino-3-methyl-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 79013019
1-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 63615862
2-[2,2,2-trifluoroethyl-(3,3,4-trimethylpiperazine-1-carbonyl)amino]acetic acid
CID 79264645
[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817834
(3,5-dihydroxyphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107703961

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid (CID 77000751) is 2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCN(C)C(C)(C)C1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid?
The InChIKey is XKNRXZFCNPLSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(10(2)12(17)18)11(16)15-7-6-14(5)13(3,4)8-15/h6-8H2,1-5H3,(H,17,18).
What are the key properties of 2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(3,3,4-trimethylpiperazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77000751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).