2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate

C12H22NO2+ — CID 154611951

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C12H21NO2/c1-9(2)11(14)15-12(3,4)10-5-7-13-8-6-10/h10,13H,1,5-8H2,2-4H3/p+1
InChIKeyKSOHCNFKTZBVJM-UHFFFAOYSA-O
MW212.31 g/mol
LogP0.86
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate

2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate (PubChem CID 154611951) has the molecular formula C12H22NO2+ and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate
PubChem CID154611951
Molecular FormulaC12H22NO2+
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C12H21NO2/c1-9(2)11(14)15-12(3,4)10-5-7-13-8-6-10/h10,13H,1,5-8H2,2-4H3/p+1
InChIKeyKSOHCNFKTZBVJM-UHFFFAOYSA-O
XLogP0.86
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate (CID 154611951) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate?
The InChIKey is KSOHCNFKTZBVJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21NO2/c1-9(2)11(14)15-12(3,4)10-5-7-13-8-6-10/h10,13H,1,5-8H2,2-4H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate has a molecular weight of 212.31 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 154611951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).