(1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate

C11H19NO2 — CID 45091587

IUPAC(1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C11H19NO2/c1-4-9(2)11(13)14-10-5-7-12(3)8-6-10/h4,10H,5-8H2,1-3H3/b9-4+
InChIKeyWKTYJGCIBRHHLX-RUDMXATFSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds2

About (1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate

(1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate (PubChem CID 45091587) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate
PubChem CID45091587
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CCN(C)CC1
InChIInChI=1S/C11H19NO2/c1-4-9(2)11(13)14-10-5-7-12(3)8-6-10/h4,10H,5-8H2,1-3H3/b9-4+
InChIKeyWKTYJGCIBRHHLX-RUDMXATFSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate?
The IUPAC name of (1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate (CID 45091587) is (1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate?
The canonical SMILES for (1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1CCN(C)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate?
The InChIKey is WKTYJGCIBRHHLX-RUDMXATFSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-9(2)11(13)14-10-5-7-12(3)8-6-10/h4,10H,5-8H2,1-3H3/b9-4+.
What are the key properties of (1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate?
(1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate has a molecular weight of 197.28 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) (E)-2-methylbut-2-enoate is sourced from PubChem (CID 45091587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).