[4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate

C11H18INO3 — CID 18674833

IUPAC[4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate
SMILESCC(=O)OC1C(C)NCCC1C(O)/C=C/I
InChIInChI=1S/C11H18INO3/c1-7-11(16-8(2)14)9(4-6-13-7)10(15)3-5-12/h3,5,7,9-11,13,15H,4,6H2,1-2H3/b5-3+
InChIKeyIBELPYBJEQUGGS-HWKANZROSA-N
MW339.17 g/mol
LogP1.23
Rot. Bonds3

About [4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate

[4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate (PubChem CID 18674833) has the molecular formula C11H18INO3 and a molecular weight of 339.17 g/mol. Its IUPAC name is [4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate
PubChem CID18674833
Molecular FormulaC11H18INO3
Molecular Weight339.17 g/mol
Exact Mass339.03
IUPAC Name[4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate
SMILESCC(=O)OC1C(C)NCCC1C(O)/C=C/I
InChIInChI=1S/C11H18INO3/c1-7-11(16-8(2)14)9(4-6-13-7)10(15)3-5-12/h3,5,7,9-11,13,15H,4,6H2,1-2H3/b5-3+
InChIKeyIBELPYBJEQUGGS-HWKANZROSA-N
XLogP1.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate?
The IUPAC name of [4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate (CID 18674833) is [4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate.
What is the SMILES notation for [4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate?
The canonical SMILES for [4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate is CC(=O)OC1C(C)NCCC1C(O)/C=C/I.
What is the InChIKey of [4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate?
The InChIKey is IBELPYBJEQUGGS-HWKANZROSA-N. The full InChI is InChI=1S/C11H18INO3/c1-7-11(16-8(2)14)9(4-6-13-7)10(15)3-5-12/h3,5,7,9-11,13,15H,4,6H2,1-2H3/b5-3+.
What are the key properties of [4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate?
[4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate has a molecular weight of 339.17 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate is sourced from PubChem (CID 18674833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).