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

C12H20INO3 — CID 59033114

IUPAC[4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate
SMILESCOC(/C=C/[123I])C1CCN(C)CC1OC(C)=O
InChIInChI=1S/C12H20INO3/c1-9(15)17-12-8-14(2)7-5-10(12)11(16-3)4-6-13/h4,6,10-12H,5,7-8H2,1-3H3/b6-4+/i13-4
InChIKeyPNLBVOGAWWEEGM-UBTIPANNSA-N
MW349.20 g/mol
LogP1.83
Rot. Bonds4

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

[4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate (PubChem CID 59033114) has the molecular formula C12H20INO3 and a molecular weight of 349.20 g/mol. Its IUPAC name is [4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate
PubChem CID59033114
Molecular FormulaC12H20INO3
Molecular Weight349.20 g/mol
Exact Mass349.05
IUPAC Name[4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate
SMILESCOC(/C=C/[123I])C1CCN(C)CC1OC(C)=O
InChIInChI=1S/C12H20INO3/c1-9(15)17-12-8-14(2)7-5-10(12)11(16-3)4-6-13/h4,6,10-12H,5,7-8H2,1-3H3/b6-4+/i13-4
InChIKeyPNLBVOGAWWEEGM-UBTIPANNSA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 51.83
H-Bond Donors ≤ 50
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-(123I)iodoprop-2-enyl]-1-methylpiperidin-3-yl] acetate
CID 15852988
tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate
CID 18674798
[4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate
CID 23553891
[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
Tert-butyl 4-(1-acetyloxy-3-iodoprop-2-enyl)-3-(methoxymethoxy)piperidine-1-carboxylate
CID 54283369
[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
[(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate
CID 59033121
[4-(3-Iodo-1-methoxyprop-2-enyl)-1-methylpiperidin-3-yl] acetate
CID 74062294
[4-(1-hydroxy-3-(123I)iodoprop-2-enyl)-1-methylpiperidin-3-yl] acetate
CID 90743880

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The IUPAC name of [4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate (CID 59033114) is [4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate.
What is the SMILES notation for [4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The canonical SMILES for [4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate is COC(/C=C/[123I])C1CCN(C)CC1OC(C)=O.
What is the InChIKey of [4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The InChIKey is PNLBVOGAWWEEGM-UBTIPANNSA-N. The full InChI is InChI=1S/C12H20INO3/c1-9(15)17-12-8-14(2)7-5-10(12)11(16-3)4-6-13/h4,6,10-12H,5,7-8H2,1-3H3/b6-4+/i13-4.
What are the key properties of [4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
[4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate has a molecular weight of 349.20 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate is sourced from PubChem (CID 59033114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).