(E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid

C11H19NO2 — CID 62342336

IUPAC(E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid
SMILESCC1CCN(C/C=C/C(=O)O)C(C)C1
InChIInChI=1S/C11H19NO2/c1-9-5-7-12(10(2)8-9)6-3-4-11(13)14/h3-4,9-10H,5-8H2,1-2H3,(H,13,14)/b4-3+
InChIKeyJOTNWEGBQIOJRW-ONEGZZNKSA-N
MW197.28 g/mol
LogP1.75
Rot. Bonds3

About (E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid

(E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid (PubChem CID 62342336) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid
PubChem CID62342336
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid
SMILESCC1CCN(C/C=C/C(=O)O)C(C)C1
InChIInChI=1S/C11H19NO2/c1-9-5-7-12(10(2)8-9)6-3-4-11(13)14/h3-4,9-10H,5-8H2,1-2H3,(H,13,14)/b4-3+
InChIKeyJOTNWEGBQIOJRW-ONEGZZNKSA-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 (E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid (CID 62342336) is (E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid is CC1CCN(C/C=C/C(=O)O)C(C)C1.
What is the InChIKey of (E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid?
The InChIKey is JOTNWEGBQIOJRW-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9-5-7-12(10(2)8-9)6-3-4-11(13)14/h3-4,9-10H,5-8H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid?
(E)-4-(2,4-dimethylpiperidin-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 (E)-4-(2,4-dimethylpiperidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 62342336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).