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

C11H18INO3 — CID 18674815

IUPAC[(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/I)C1CCNC(C)C1O
InChIInChI=1S/C11H18INO3/c1-7-11(15)9(4-6-13-7)10(3-5-12)16-8(2)14/h3,5,7,9-11,13,15H,4,6H2,1-2H3/b5-3+
InChIKeyOCVUJIJRRUCOPU-HWKANZROSA-N
MW339.17 g/mol
LogP1.23
Rot. Bonds3

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

[(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate (PubChem CID 18674815) has the molecular formula C11H18INO3 and a molecular weight of 339.17 g/mol. Its IUPAC name is [(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate
PubChem CID18674815
Molecular FormulaC11H18INO3
Molecular Weight339.17 g/mol
Exact Mass339.03
IUPAC Name[(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/I)C1CCNC(C)C1O
InChIInChI=1S/C11H18INO3/c1-7-11(15)9(4-6-13-7)10(3-5-12)16-8(2)14/h3,5,7,9-11,13,15H,4,6H2,1-2H3/b5-3+
InChIKeyOCVUJIJRRUCOPU-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 [(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate?
The IUPAC name of [(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate (CID 18674815) is [(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate.
What is the SMILES notation for [(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate?
The canonical SMILES for [(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate is CC(=O)OC(/C=C/I)C1CCNC(C)C1O.
What is the InChIKey of [(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate?
The InChIKey is OCVUJIJRRUCOPU-HWKANZROSA-N. The full InChI is InChI=1S/C11H18INO3/c1-7-11(15)9(4-6-13-7)10(3-5-12)16-8(2)14/h3,5,7,9-11,13,15H,4,6H2,1-2H3/b5-3+.
What are the key properties of [(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate?
[(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] 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 [(E)-1-(3-hydroxy-2-methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate is sourced from PubChem (CID 18674815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).