2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid

C11H19N3O3 — CID 134562618

IUPAC2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid
SMILESCN(C)CC=CC(=O)C1CNCCN1C(=O)O
InChIInChI=1S/C11H19N3O3/c1-13(2)6-3-4-10(15)9-8-12-5-7-14(9)11(16)17/h3-4,9,12H,5-8H2,1-2H3,(H,16,17)
InChIKeyQUKQOWQXSABIRG-UHFFFAOYSA-N
MW241.29 g/mol
LogP-0.37
Rot. Bonds4

About 2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid

2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid (PubChem CID 134562618) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid
PubChem CID134562618
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid
SMILESCN(C)CC=CC(=O)C1CNCCN1C(=O)O
InChIInChI=1S/C11H19N3O3/c1-13(2)6-3-4-10(15)9-8-12-5-7-14(9)11(16)17/h3-4,9,12H,5-8H2,1-2H3,(H,16,17)
InChIKeyQUKQOWQXSABIRG-UHFFFAOYSA-N
XLogP-0.37
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-N-[(3S)-piperidin-3-yl]but-2-enamide
CID 163525562
1-N,2-N-diethyl-1-N-methylpiperazine-1,2-dicarboxamide
CID 79163472
(2S)-1-acetyl-N,N-dimethylpiperazine-2-carboxamide
CID 95804037
1-N,1-N-dimethylpiperazine-1,2-dicarboxamide
CID 79154530
2-(dimethylamino)-1-(2-methylpiperazin-1-yl)ethanone
CID 79001882
(2S)-2-(2,2-dimethylpropyl)piperazine-1-carboxylic acid
CID 66649453
(2R)-2-(2,2-dimethylpropyl)piperazine-1-carboxylic acid
CID 66649395
acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine
CID 142279034
2-(3,3-dimethylbutyl)piperazine-1-carboxylic acid
CID 22629585
(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide
CID 178119672
1-ethylpiperazine-2-carboxylate
CID 52911180
(2E)-N,N-dimethyl-4-piperazin-1-ylpenta-2,4-dien-1-amine
CID 139338168

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid (CID 134562618) is 2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid is CN(C)CC=CC(=O)C1CNCCN1C(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid?
The InChIKey is QUKQOWQXSABIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-13(2)6-3-4-10(15)9-8-12-5-7-14(9)11(16)17/h3-4,9,12H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid?
2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)but-2-enoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134562618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).