1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate

C12H22NO2+ — CID 18694574

IUPAC1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)[N+]1(C)CCCCC1
InChIInChI=1S/C12H22NO2/c1-10(2)12(14)15-11(3)13(4)8-6-5-7-9-13/h11H,1,5-9H2,2-4H3/q+1
InChIKeyVDVGXDFKMIVYON-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.08
Rot. Bonds3

About 1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate

1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate (PubChem CID 18694574) has the molecular formula C12H22NO2+ and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate
PubChem CID18694574
Molecular FormulaC12H22NO2+
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)[N+]1(C)CCCCC1
InChIInChI=1S/C12H22NO2/c1-10(2)12(14)15-11(3)13(4)8-6-5-7-9-13/h11H,1,5-9H2,2-4H3/q+1
InChIKeyVDVGXDFKMIVYON-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate (CID 18694574) is 1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)[N+]1(C)CCCCC1.
What is the InChIKey of 1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is VDVGXDFKMIVYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO2/c1-10(2)12(14)15-11(3)13(4)8-6-5-7-9-13/h11H,1,5-9H2,2-4H3/q+1.
What are the key properties of 1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate?
1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 212.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-1-ium-1-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 18694574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).