(E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid

C12H19N3O4 — CID 83026396

IUPAC(E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC1CCCC(C)N1NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H19N3O4/c1-8-4-3-5-9(2)15(8)14-12(19)13-10(16)6-7-11(17)18/h6-9H,3-5H2,1-2H3,(H,17,18)(H2,13,14,16,19)/b7-6+
InChIKeyWJJTUOMKFJLOFU-VOTSOKGWSA-N
MW269.30 g/mol
LogP0.63
Rot. Bonds3

About (E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid

(E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 83026396) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID83026396
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC1CCCC(C)N1NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H19N3O4/c1-8-4-3-5-9(2)15(8)14-12(19)13-10(16)6-7-11(17)18/h6-9H,3-5H2,1-2H3,(H,17,18)(H2,13,14,16,19)/b7-6+
InChIKeyWJJTUOMKFJLOFU-VOTSOKGWSA-N
XLogP0.63
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-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

3-[(2,6-dimethylpiperidin-1-yl)amino]-3-oxopropanoic acid
CID 83024199
3-(2,6-dimethylpiperidin-1-yl)prop-2-enoic acid
CID 79889608
N-(2,6-dimethylpiperidin-1-yl)-2-methoxyacetamide
CID 70906561
(E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 55011790
1-[[(2,6-dimethylpiperidin-1-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 83017877
3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4,4-dimethylpentanoic acid
CID 83018133
4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76934433
4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77050504
(2R)-4-amino-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobutanoic acid
CID 107828718
2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-2-methylpentanoic acid
CID 83019592
4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76943271
(2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 83020650

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid (CID 83026396) is (E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid is CC1CCCC(C)N1NC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is WJJTUOMKFJLOFU-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-8-4-3-5-9(2)15(8)14-12(19)13-10(16)6-7-11(17)18/h6-9H,3-5H2,1-2H3,(H,17,18)(H2,13,14,16,19)/b7-6+.
What are the key properties of (E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 83026396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).