(E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid

C12H18N2O4 — CID 54875005

IUPAC(E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCN(C)C(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H18N2O4/c1-13(2)12(18)9-5-7-14(8-6-9)10(15)3-4-11(16)17/h3-4,9H,5-8H2,1-2H3,(H,16,17)/b4-3+
InChIKeyCWEZBKZEVMMYDM-ONEGZZNKSA-N
MW254.29 g/mol
LogP-0.05
Rot. Bonds3

About (E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 54875005) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID54875005
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCN(C)C(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H18N2O4/c1-13(2)12(18)9-5-7-14(8-6-9)10(15)3-4-11(16)17/h3-4,9H,5-8H2,1-2H3,(H,16,17)/b4-3+
InChIKeyCWEZBKZEVMMYDM-ONEGZZNKSA-N
XLogP-0.05
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-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

4-(4-Carbamoylpiperidin-1-yl)-4-oxobut-2-enoic acid
CID 2826391
(E)-4-(4-carbamoylpiperidin-1-yl)-4-oxobut-2-enoic acid
CID 5716807
(E)-4-(4-(fluoromethyl)piperidin-1-yl)-4-oxobut-2-enoic acid
CID 121200919
(E)-4-(4-(2-fluoroethyl)piperidin-1-yl)-4-oxobut-2-enoic acid
CID 121201043
(E)-4-(4-(1,1-difluoroethyl)piperidin-1-yl)-4-oxobut-2-enoic acid
CID 121202489
(E)-4-(4-(fluoromethyl)-4-methylpiperidin-1-yl)-4-oxobut-2-enoic acid
CID 121203167
(Z)-4-[4-(4-methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 20788725
1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
CID 24698061
(Z)-but-2-enedioic acid;piperidine-4-carboxamide
CID 68978546
But-2-enedioic acid;piperidine-4-carboxamide
CID 68978553
1-[4-(Dimethylamino)but-2-enoyl]piperidine-4-carboxylic acid
CID 123415259
lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
CID 142547771

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 54875005) is (E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is CN(C)C(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is CWEZBKZEVMMYDM-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-13(2)12(18)9-5-7-14(8-6-9)10(15)3-4-11(16)17/h3-4,9H,5-8H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).