methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate

C13H23N2O2+ — CID 4134380

IUPACmethyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate
SMILESCOC(=O)C(C#N)C1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C13H22N2O2/c1-12(2)6-9(7-13(3,4)15-12)10(8-14)11(16)17-5/h9-10,15H,6-7H2,1-5H3/p+1
InChIKeyHLLHNGZJNTZLRG-UHFFFAOYSA-O
MW239.34 g/mol
LogP0.83
Rot. Bonds2

About methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate

methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate (PubChem CID 4134380) has the molecular formula C13H23N2O2+ and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate
PubChem CID4134380
Molecular FormulaC13H23N2O2+
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC Namemethyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate
SMILESCOC(=O)C(C#N)C1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C13H22N2O2/c1-12(2)6-9(7-13(3,4)15-12)10(8-14)11(16)17-5/h9-10,15H,6-7H2,1-5H3/p+1
InChIKeyHLLHNGZJNTZLRG-UHFFFAOYSA-O
XLogP0.83
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate?
The IUPAC name of methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate (CID 4134380) is methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate?
The canonical SMILES for methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate is COC(=O)C(C#N)C1CC(C)(C)[NH2+]C(C)(C)C1.
What is the InChIKey of methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate?
The InChIKey is HLLHNGZJNTZLRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H22N2O2/c1-12(2)6-9(7-13(3,4)15-12)10(8-14)11(16)17-5/h9-10,15H,6-7H2,1-5H3/p+1.
What are the key properties of methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate?
methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate has a molecular weight of 239.34 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate is sourced from PubChem (CID 4134380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).