2-(1-methylpiperidin-3-yl)prop-2-enoic acid

C9H15NO2 — CID 117266900

IUPAC2-(1-methylpiperidin-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCCN(C)C1
InChIInChI=1S/C9H15NO2/c1-7(9(11)12)8-4-3-5-10(2)6-8/h8H,1,3-6H2,2H3,(H,11,12)
InChIKeyAOYQZNJENQAUJY-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.97
Rot. Bonds2

About 2-(1-methylpiperidin-3-yl)prop-2-enoic acid

2-(1-methylpiperidin-3-yl)prop-2-enoic acid (PubChem CID 117266900) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-(1-methylpiperidin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-methylpiperidin-3-yl)prop-2-enoic acid
PubChem CID117266900
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-(1-methylpiperidin-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCCN(C)C1
InChIInChI=1S/C9H15NO2/c1-7(9(11)12)8-4-3-5-10(2)6-8/h8H,1,3-6H2,2H3,(H,11,12)
InChIKeyAOYQZNJENQAUJY-UHFFFAOYSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.97
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-(1-methylpiperidin-3-yl)prop-2-enoic acid?
The IUPAC name of 2-(1-methylpiperidin-3-yl)prop-2-enoic acid (CID 117266900) is 2-(1-methylpiperidin-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(1-methylpiperidin-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-(1-methylpiperidin-3-yl)prop-2-enoic acid is C=C(C(=O)O)C1CCCN(C)C1.
What is the InChIKey of 2-(1-methylpiperidin-3-yl)prop-2-enoic acid?
The InChIKey is AOYQZNJENQAUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(9(11)12)8-4-3-5-10(2)6-8/h8H,1,3-6H2,2H3,(H,11,12).
What are the key properties of 2-(1-methylpiperidin-3-yl)prop-2-enoic acid?
2-(1-methylpiperidin-3-yl)prop-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 117266900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).