(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate

C13H22NO3+ — CID 102481533

IUPAC(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C)(C)[N+](=O)C(C)(C)C1
InChIInChI=1S/C13H22NO3/c1-9(2)11(15)17-10-7-12(3,4)14(16)13(5,6)8-10/h10H,1,7-8H2,2-6H3/q+1
InChIKeyGDPJAPZXJOTRCL-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.60
Rot. Bonds2

About (2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate

(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate (PubChem CID 102481533) has the molecular formula C13H22NO3+ and a molecular weight of 240.32 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate
PubChem CID102481533
Molecular FormulaC13H22NO3+
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C)(C)[N+](=O)C(C)(C)C1
InChIInChI=1S/C13H22NO3/c1-9(2)11(15)17-10-7-12(3,4)14(16)13(5,6)8-10/h10H,1,7-8H2,2-6H3/q+1
InChIKeyGDPJAPZXJOTRCL-UHFFFAOYSA-N
XLogP2.60
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 134380283
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
[2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate
CID 164769768
(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-methylprop-2-enoate
CID 89042777
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
CID 126595758
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
piperidin-4-yl 2-methylprop-2-enoate;2,2,6,6-tetramethylpiperazine
CID 174862427
(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate
CID 130305226

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate?
The IUPAC name of (2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate (CID 102481533) is (2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(C)(C)[N+](=O)C(C)(C)C1.
What is the InChIKey of (2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate?
The InChIKey is GDPJAPZXJOTRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO3/c1-9(2)11(15)17-10-7-12(3,4)14(16)13(5,6)8-10/h10H,1,7-8H2,2-6H3/q+1.
What are the key properties of (2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate?
(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate has a molecular weight of 240.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 102481533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).