(Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid

C11H20N2O2 — CID 103237778

IUPAC(Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid
SMILESC/C(=C/CNC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C11H20N2O2/c1-9(11(14)15)3-6-12-10-4-7-13(2)8-5-10/h3,10,12H,4-8H2,1-2H3,(H,14,15)/b9-3-
InChIKeyDCCXQNGADUKUPO-OQFOIZHKSA-N
MW212.29 g/mol
LogP0.70
Rot. Bonds4

About (Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid

(Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid (PubChem CID 103237778) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid
PubChem CID103237778
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid
SMILESC/C(=C/CNC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C11H20N2O2/c1-9(11(14)15)3-6-12-10-4-7-13(2)8-5-10/h3,10,12H,4-8H2,1-2H3,(H,14,15)/b9-3-
InChIKeyDCCXQNGADUKUPO-OQFOIZHKSA-N
XLogP0.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxothian-4-yl)amino]-2-methylbut-2-enoic acid
CID 103239250
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid
CID 103235366
(Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid
CID 103254736
(Z)-2-methyl-4-[(2-methylcyclopentyl)amino]but-2-enoic acid
CID 103251304
2-[(1-methylpiperidin-4-yl)amino]-2-oxoacetic acid
CID 43444893
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
N-methyl-2-[(1-methylpiperidin-4-yl)amino]acetamide
CID 43214516
3-[(1-methylpiperidin-4-yl)amino]propanamide
CID 43373494
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-methylbut-2-enoic acid
CID 106362516
tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)amino]but-2-enyl]carbamate
CID 107252674
N,N-dimethyl-2-[4-(3-methylbut-2-enylamino)piperidin-1-yl]acetamide
CID 103522748
3-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]butanoic acid
CID 115250232

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid (CID 103237778) is (Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid is C/C(=C/CNC1CCN(C)CC1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid?
The InChIKey is DCCXQNGADUKUPO-OQFOIZHKSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-9(11(14)15)3-6-12-10-4-7-13(2)8-5-10/h3,10,12H,4-8H2,1-2H3,(H,14,15)/b9-3-.
What are the key properties of (Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid?
(Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103237778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).