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

C13H22INO4 — CID 91083228

IUPAC[3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate
SMILESCOCOC1CN([14CH3])CCC1C(C=CI)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/i2+2
InChIKeyGVWBABOWOAZDSD-HQMMCQRPSA-N
MW385.22 g/mol
LogP1.81
Rot. Bonds6

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

[3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate (PubChem CID 91083228) has the molecular formula C13H22INO4 and a molecular weight of 385.22 g/mol. Its IUPAC name is [3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate
PubChem CID91083228
Molecular FormulaC13H22INO4
Molecular Weight385.22 g/mol
Exact Mass385.06
IUPAC Name[3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate
SMILESCOCOC1CN([14CH3])CCC1C(C=CI)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/i2+2
InChIKeyGVWBABOWOAZDSD-HQMMCQRPSA-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 [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

Frequently Asked Questions

What is the IUPAC name of [3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate?
The IUPAC name of [3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate (CID 91083228) is [3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate.
What is the SMILES notation for [3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate?
The canonical SMILES for [3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate is COCOC1CN([14CH3])CCC1C(C=CI)OC(C)=O.
What is the InChIKey of [3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate?
The InChIKey is GVWBABOWOAZDSD-HQMMCQRPSA-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/i2+2.
What are the key properties of [3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate?
[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 [3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate is sourced from PubChem (CID 91083228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).