[4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate

C11H18INO3 — CID 15852988

IUPAC[4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate
SMILESCC(=O)OC1CN(C)CCC1C(O)/C=C/[123I]
InChIInChI=1S/C11H18INO3/c1-8(14)16-11-7-13(2)6-4-9(11)10(15)3-5-12/h3,5,9-11,15H,4,6-7H2,1-2H3/b5-3+/i12-4
InChIKeyBUFMURKUSDASER-SGPYFWDESA-N
MW335.17 g/mol
LogP1.18
Rot. Bonds3

About [4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate

[4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate (PubChem CID 15852988) has the molecular formula C11H18INO3 and a molecular weight of 335.17 g/mol. Its IUPAC name is [4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate
PubChem CID15852988
Molecular FormulaC11H18INO3
Molecular Weight335.17 g/mol
Exact Mass335.03
IUPAC Name[4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate
SMILESCC(=O)OC1CN(C)CCC1C(O)/C=C/[123I]
InChIInChI=1S/C11H18INO3/c1-8(14)16-11-7-13(2)6-4-9(11)10(15)3-5-12/h3,5,9-11,15H,4,6-7H2,1-2H3/b5-3+/i12-4
InChIKeyBUFMURKUSDASER-SGPYFWDESA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate
CID 15546324
[4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate
CID 15852996
[4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-2-methylpiperidin-3-yl] acetate
CID 18674833
4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-methylpiperidin-3-ol
CID 20696713
actinium;4-[(E)-3-iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-ol
CID 20696745
[4-[(E)-3-iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate
CID 23553892
[4-(3-Iodoprop-2-enoxymethyl)-1-methylpiperidin-3-yl] acetate
CID 53741176
[4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate
CID 59033114
[4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-yl] acetate
CID 59033116
[(E)-1-(3-hydroxy-1-(114C)methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate
CID 59033117
actinium;4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-ol
CID 59971185
actinium;4-[(E)-1-hydroxy-3-iodoprop-2-enyl]-1-(114C)methylpiperidin-3-ol
CID 59971187

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The IUPAC name of [4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate (CID 15852988) is [4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate.
What is the SMILES notation for [4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The canonical SMILES for [4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate is CC(=O)OC1CN(C)CCC1C(O)/C=C/[123I].
What is the InChIKey of [4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The InChIKey is BUFMURKUSDASER-SGPYFWDESA-N. The full InChI is InChI=1S/C11H18INO3/c1-8(14)16-11-7-13(2)6-4-9(11)10(15)3-5-12/h3,5,9-11,15H,4,6-7H2,1-2H3/b5-3+/i12-4.
What are the key properties of [4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
[4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate has a molecular weight of 335.17 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1-hydroxy-3-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate is sourced from PubChem (CID 15852988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).