[(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate

C13H22INO4 — CID 59033121

IUPAC[(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate
SMILESCOCOC1CN([14CH3])CCC1C(/C=C/I)OC(C)=O
InChIInChI=1S/C13H22INO4/c1-10(16)19-12(4-6-14)11-5-7-15(2)8-13(11)18-9-17-3/h4,6,11-13H,5,7-9H2,1-3H3/b6-4+/i2+2
InChIKeyGVWBABOWOAZDSD-AXVLECGHSA-N
MW385.22 g/mol
LogP1.81
Rot. Bonds6

About [(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate

[(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate (PubChem CID 59033121) has the molecular formula C13H22INO4 and a molecular weight of 385.22 g/mol. Its IUPAC name is [(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate
PubChem CID59033121
Molecular FormulaC13H22INO4
Molecular Weight385.22 g/mol
Exact Mass385.06
IUPAC Name[(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate
SMILESCOCOC1CN([14CH3])CCC1C(/C=C/I)OC(C)=O
InChIInChI=1S/C13H22INO4/c1-10(16)19-12(4-6-14)11-5-7-15(2)8-13(11)18-9-17-3/h4,6,11-13H,5,7-9H2,1-3H3/b6-4+/i2+2
InChIKeyGVWBABOWOAZDSD-AXVLECGHSA-N
XLogP1.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate
CID 15546324
4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)-1-methylpiperidine
CID 15546325
tert-butyl 4-[(E)-1-acetyloxy-3-iodoprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate
CID 18674798
tert-butyl 4-[[(E)-3-iodoprop-2-enoxy]methyl]-3-(methoxymethoxy)piperidine-1-carboxylate
CID 18674834
tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate
CID 18674835
[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
4-(3-Iodoprop-2-enoxymethyl)-3-(methoxymethoxy)-1-methylpiperidine
CID 53986846
Tert-butyl 4-(3-iodoprop-2-enoxymethyl)-3-(methoxymethoxy)piperidine-1-carboxylate
CID 54083069
Tert-butyl 4-(1-acetyloxy-3-iodoprop-2-enyl)-3-(methoxymethoxy)piperidine-1-carboxylate
CID 54283369
[4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate
CID 59033114

Frequently Asked Questions

What is the IUPAC name of [(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate (CID 59033121) is [(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate is COCOC1CN([14CH3])CCC1C(/C=C/I)OC(C)=O.
What is the InChIKey of [(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate?
The InChIKey is GVWBABOWOAZDSD-AXVLECGHSA-N. The full InChI is InChI=1S/C13H22INO4/c1-10(16)19-12(4-6-14)11-5-7-15(2)8-13(11)18-9-17-3/h4,6,11-13H,5,7-9H2,1-3H3/b6-4+/i2+2.
What are the key properties of [(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate?
[(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate has a molecular weight of 385.22 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate is sourced from PubChem (CID 59033121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).