methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate

C15H20INO3 — CID 165429412

IUPACmethyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCCC(COc2ccccc2I)C1
InChIInChI=1S/C15H20INO3/c1-19-15(18)10-17-8-4-5-12(9-17)11-20-14-7-3-2-6-13(14)16/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyKAELFYGUOYURCZ-UHFFFAOYSA-N
MW389.23 g/mol
LogP2.56
Rot. Bonds5

About methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate

methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate (PubChem CID 165429412) has the molecular formula C15H20INO3 and a molecular weight of 389.23 g/mol. Its IUPAC name is methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate
PubChem CID165429412
Molecular FormulaC15H20INO3
Molecular Weight389.23 g/mol
Exact Mass389.05
IUPAC Namemethyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCCC(COc2ccccc2I)C1
InChIInChI=1S/C15H20INO3/c1-19-15(18)10-17-8-4-5-12(9-17)11-20-14-7-3-2-6-13(14)16/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyKAELFYGUOYURCZ-UHFFFAOYSA-N
XLogP2.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 52.56
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

methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate
CID 165429396
2-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]acetic acid
CID 165429453
methyl 2-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]acetate
CID 124721465
N-cyclopropyl-2-[[1-(3-methylbutyl)piperidin-3-yl]methoxy]benzamide
CID 91913506
1-(cyclopropylmethoxy)-2-iodobenzene
CID 61400120
N-methyl-2-[3-(phenoxymethyl)piperidin-1-yl]-N-phenylacetamide
CID 86972191
methyl 2-[3-(cyclopentylmethylamino)piperidin-1-yl]acetate
CID 83998161
methyl 2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]acetate
CID 97319118
2-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]acetamide
CID 110258523
methyl 2-[2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]acetate
CID 102567692
N-(4-fluorophenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972270
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 70712182

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate (CID 165429412) is methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate is COC(=O)CN1CCCC(COc2ccccc2I)C1.
What is the InChIKey of methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate?
The InChIKey is KAELFYGUOYURCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO3/c1-19-15(18)10-17-8-4-5-12(9-17)11-20-14-7-3-2-6-13(14)16/h2-3,6-7,12H,4-5,8-11H2,1H3.
What are the key properties of methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate?
methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate has a molecular weight of 389.23 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 165429412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).