2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid

C11H17NO4 — CID 66648487

IUPAC2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid
SMILESCC(C(=O)O)=C(CN1CCCCC1)C(=O)O
InChIInChI=1S/C11H17NO4/c1-8(10(13)14)9(11(15)16)7-12-5-3-2-4-6-12/h2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJKMJELJJBADHPJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.96
Rot. Bonds4

About 2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid

2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid (PubChem CID 66648487) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid
PubChem CID66648487
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid
SMILESCC(C(=O)O)=C(CN1CCCCC1)C(=O)O
InChIInChI=1S/C11H17NO4/c1-8(10(13)14)9(11(15)16)7-12-5-3-2-4-6-12/h2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJKMJELJJBADHPJ-UHFFFAOYSA-N
XLogP0.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid?
The IUPAC name of 2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid (CID 66648487) is 2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid.
What is the SMILES notation for 2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid?
The canonical SMILES for 2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid is CC(C(=O)O)=C(CN1CCCCC1)C(=O)O.
What is the InChIKey of 2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid?
The InChIKey is JKMJELJJBADHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(10(13)14)9(11(15)16)7-12-5-3-2-4-6-12/h2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid?
2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid has a molecular weight of 227.26 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid is sourced from PubChem (CID 66648487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).