ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate

C16H22INO3 — CID 169449798

IUPACethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2CCC(OC)CC2)c1I
InChIInChI=1S/C16H22INO3/c1-3-21-16(19)14-6-4-5-12(15(14)17)11-18-9-7-13(20-2)8-10-18/h4-6,13H,3,7-11H2,1-2H3
InChIKeyNYEJVDMSDDKIPU-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate

ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate (PubChem CID 169449798) has the molecular formula C16H22INO3 and a molecular weight of 403.26 g/mol. Its IUPAC name is ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate
PubChem CID169449798
Molecular FormulaC16H22INO3
Molecular Weight403.26 g/mol
Exact Mass403.06
IUPAC Nameethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2CCC(OC)CC2)c1I
InChIInChI=1S/C16H22INO3/c1-3-21-16(19)14-6-4-5-12(15(14)17)11-18-9-7-13(20-2)8-10-18/h4-6,13H,3,7-11H2,1-2H3
InChIKeyNYEJVDMSDDKIPU-UHFFFAOYSA-N
XLogP3.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.08
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

ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate
CID 169449797
ethyl 2-iodo-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzoate
CID 169449794
ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169449804
tert-butyl (2S)-4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169449808
tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 169449809
ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate
CID 169449719
ethyl 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825
1-[(3-cyclopropyloxy-2-fluorophenyl)methyl]-4-methoxypiperidine
CID 138034260
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
1-(2-ethoxyphenyl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 43796226
3-[(4-methoxypiperidin-1-yl)methyl]thiophene-2-carbohydrazide
CID 63639861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate?
The IUPAC name of ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate (CID 169449798) is ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate.
What is the SMILES notation for ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate?
The canonical SMILES for ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate is CCOC(=O)c1cccc(CN2CCC(OC)CC2)c1I.
What is the InChIKey of ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate?
The InChIKey is NYEJVDMSDDKIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO3/c1-3-21-16(19)14-6-4-5-12(15(14)17)11-18-9-7-13(20-2)8-10-18/h4-6,13H,3,7-11H2,1-2H3.
What are the key properties of ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate?
ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate has a molecular weight of 403.26 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-3-[(4-methoxypiperidin-1-yl)methyl]benzoate is sourced from PubChem (CID 169449798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).