[4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate

C12H20INO3 — CID 15546324

IUPAC[4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate
SMILESCC(=O)OC1CN(C)CCC1COC/C=C/I
InChIInChI=1S/C12H20INO3/c1-10(15)17-12-8-14(2)6-4-11(12)9-16-7-3-5-13/h3,5,11-12H,4,6-9H2,1-2H3/b5-3+
InChIKeyCUQXBUJJSRTQFI-HWKANZROSA-N
MW353.20 g/mol
LogP1.84
Rot. Bonds5

About [4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate

[4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate (PubChem CID 15546324) has the molecular formula C12H20INO3 and a molecular weight of 353.20 g/mol. Its IUPAC name is [4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate
PubChem CID15546324
Molecular FormulaC12H20INO3
Molecular Weight353.20 g/mol
Exact Mass353.05
IUPAC Name[4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate
SMILESCC(=O)OC1CN(C)CCC1COC/C=C/I
InChIInChI=1S/C12H20INO3/c1-10(15)17-12-8-14(2)6-4-11(12)9-16-7-3-5-13/h3,5,11-12H,4,6-9H2,1-2H3/b5-3+
InChIKeyCUQXBUJJSRTQFI-HWKANZROSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate?
The IUPAC name of [4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate (CID 15546324) is [4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate.
What is the SMILES notation for [4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate?
The canonical SMILES for [4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate is CC(=O)OC1CN(C)CCC1COC/C=C/I.
What is the InChIKey of [4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate?
The InChIKey is CUQXBUJJSRTQFI-HWKANZROSA-N. The full InChI is InChI=1S/C12H20INO3/c1-10(15)17-12-8-14(2)6-4-11(12)9-16-7-3-5-13/h3,5,11-12H,4,6-9H2,1-2H3/b5-3+.
What are the key properties of [4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate?
[4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate has a molecular weight of 353.20 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate is sourced from PubChem (CID 15546324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).