(E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid

C9H15NO2 — CID 89154557

IUPAC(E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid
SMILESC/C(=C\C1CCNCC1)C(=O)O
InChIInChI=1S/C9H15NO2/c1-7(9(11)12)6-8-2-4-10-5-3-8/h6,8,10H,2-5H2,1H3,(H,11,12)/b7-6+
InChIKeyAOSHRSXWRRGRMM-VOTSOKGWSA-N
MW169.22 g/mol
LogP1.02
Rot. Bonds2

About (E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid

(E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid (PubChem CID 89154557) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid
PubChem CID89154557
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid
SMILESC/C(=C\C1CCNCC1)C(=O)O
InChIInChI=1S/C9H15NO2/c1-7(9(11)12)6-8-2-4-10-5-3-8/h6,8,10H,2-5H2,1H3,(H,11,12)/b7-6+
InChIKeyAOSHRSXWRRGRMM-VOTSOKGWSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.02
H-Bond Donors ≤ 52
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)-2-methyl-3-piperidin-4-ylprop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid (CID 89154557) is (E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid is C/C(=C\C1CCNCC1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid?
The InChIKey is AOSHRSXWRRGRMM-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(9(11)12)6-8-2-4-10-5-3-8/h6,8,10H,2-5H2,1H3,(H,11,12)/b7-6+.
What are the key properties of (E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid?
(E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-piperidin-4-ylprop-2-enoic acid is sourced from PubChem (CID 89154557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).