(Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid

C12H20N2O3 — CID 55169838

IUPAC(Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC1CCCN(C)C1
InChIInChI=1S/C12H20N2O3/c1-8(9(2)12(16)17)11(15)13-10-5-4-6-14(3)7-10/h10H,4-7H2,1-3H3,(H,13,15)(H,16,17)/b9-8-
InChIKeyOGBFWJXKBHMLQF-HJWRWDBZSA-N
MW240.30 g/mol
LogP0.62
Rot. Bonds3

About (Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid

(Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 55169838) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID55169838
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC1CCCN(C)C1
InChIInChI=1S/C12H20N2O3/c1-8(9(2)12(16)17)11(15)13-10-5-4-6-14(3)7-10/h10H,4-7H2,1-3H3,(H,13,15)(H,16,17)/b9-8-
InChIKeyOGBFWJXKBHMLQF-HJWRWDBZSA-N
XLogP0.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-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

(Z)-2,3-dimethyl-4-[(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 55168688
[(3R)-1-methylpiperidin-3-yl]carbamic acid
CID 175691082
[(3S)-1-methylpiperidin-3-yl]carbamic acid
CID 172824480
N,1-dimethylpiperidin-3-amine;propan-2-one
CID 91110741
3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid
CID 131203416
N-[(3S)-1-methylpiperidin-3-yl]prop-2-enamide
CID 118137431
N-(1-methylpiperidin-3-yl)-3-pyrrolidin-1-ylpropanamide
CID 121458775
2-[carboxymethyl-[(1-methylpiperidin-3-yl)carbamoyl]amino]acetic acid
CID 63645788
4-hydroxy-N-(1-methylpiperidin-3-yl)cyclohexane-1-carboxamide
CID 115150764
1-(1-methylpiperidin-3-yl)-3-piperidin-4-ylurea
CID 117234729
2-[(1-methylpiperidin-3-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64817105
3-[(1-methylpiperidin-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783132

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid (CID 55169838) is (Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NC1CCCN(C)C1.
What is the InChIKey of (Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is OGBFWJXKBHMLQF-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(9(2)12(16)17)11(15)13-10-5-4-6-14(3)7-10/h10H,4-7H2,1-3H3,(H,13,15)(H,16,17)/b9-8-.
What are the key properties of (Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid?
(Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 55169838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).