2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid

C11H19NO2 — CID 77074835

IUPAC2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
SMILESCC(=CCN1CCC(C)CC1)C(=O)O
InChIInChI=1S/C11H19NO2/c1-9-3-6-12(7-4-9)8-5-10(2)11(13)14/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)
InChIKeyDWNKNIHUGURSIE-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.75
Rot. Bonds3

About 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid

2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid (PubChem CID 77074835) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
PubChem CID77074835
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
SMILESCC(=CCN1CCC(C)CC1)C(=O)O
InChIInChI=1S/C11H19NO2/c1-9-3-6-12(7-4-9)8-5-10(2)11(13)14/h5,9H,3-4,6-8H2,1-2H3,(H,13,14)
InChIKeyDWNKNIHUGURSIE-UHFFFAOYSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid (CID 77074835) is 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid is CC(=CCN1CCC(C)CC1)C(=O)O.
What is the InChIKey of 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid?
The InChIKey is DWNKNIHUGURSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9-3-6-12(7-4-9)8-5-10(2)11(13)14/h5,9H,3-4,6-8H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid?
2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77074835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).