(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate

C14H26INO2 — CID 163664734

IUPAC(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate
SMILESCN1C(C)(C)CC(OC(=O)C(C)(C)I)CC1(C)C
InChIInChI=1S/C14H26INO2/c1-12(2)8-10(9-13(3,4)16(12)7)18-11(17)14(5,6)15/h10H,8-9H2,1-7H3
InChIKeyILLCRXVELUQDSP-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.39
Rot. Bonds2

About (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate

(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate (PubChem CID 163664734) has the molecular formula C14H26INO2 and a molecular weight of 367.27 g/mol. Its IUPAC name is (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate.

Molecular Properties

Compound Name(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate
PubChem CID163664734
Molecular FormulaC14H26INO2
Molecular Weight367.27 g/mol
Exact Mass367.10
IUPAC Name(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate
SMILESCN1C(C)(C)CC(OC(=O)C(C)(C)I)CC1(C)C
InChIInChI=1S/C14H26INO2/c1-12(2)8-10(9-13(3,4)16(12)7)18-11(17)14(5,6)15/h10H,8-9H2,1-7H3
InChIKeyILLCRXVELUQDSP-UHFFFAOYSA-N
XLogP3.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate?
The IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate (CID 163664734) is (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate.
What is the SMILES notation for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate?
The canonical SMILES for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate is CN1C(C)(C)CC(OC(=O)C(C)(C)I)CC1(C)C.
What is the InChIKey of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate?
The InChIKey is ILLCRXVELUQDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26INO2/c1-12(2)8-10(9-13(3,4)16(12)7)18-11(17)14(5,6)15/h10H,8-9H2,1-7H3.
What are the key properties of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate?
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate has a molecular weight of 367.27 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-iodo-2-methylpropanoate is sourced from PubChem (CID 163664734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).