2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone

C17H22INO3 — CID 155875113

IUPAC2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESO=C(Cc1ccc(O)cc1)N1CCC2(CC1)COC(CI)C2
InChIInChI=1S/C17H22INO3/c18-11-15-10-17(12-22-15)5-7-19(8-6-17)16(21)9-13-1-3-14(20)4-2-13/h1-4,15,20H,5-12H2
InChIKeyBVMDPQNPEMXRDB-UHFFFAOYSA-N
MW415.27 g/mol
LogP2.77
Rot. Bonds3

About 2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone

2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone (PubChem CID 155875113) has the molecular formula C17H22INO3 and a molecular weight of 415.27 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
PubChem CID155875113
Molecular FormulaC17H22INO3
Molecular Weight415.27 g/mol
Exact Mass415.06
IUPAC Name2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESO=C(Cc1ccc(O)cc1)N1CCC2(CC1)COC(CI)C2
InChIInChI=1S/C17H22INO3/c18-11-15-10-17(12-22-15)5-7-19(8-6-17)16(21)9-13-1-3-14(20)4-2-13/h1-4,15,20H,5-12H2
InChIKeyBVMDPQNPEMXRDB-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone 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

2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868291
1-[3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylphenyl)ethanone
CID 131660419
1-[(3R)-3-(ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
CID 97418104
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418077
1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-(methylamino)ethanone
CID 124978631
2-(4-hydroxyphenyl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 115304431
1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 124994566
8-[2-(4-hydroxyphenyl)acetyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70711706
(3S)-8-[2-(4-hydroxyphenyl)acetyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95869094
2-(4-hydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43393427
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
(6R)-6-(iodomethyl)-5-oxaspiro[2.4]heptane
CID 125455243

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone (CID 155875113) is 2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone is O=C(Cc1ccc(O)cc1)N1CCC2(CC1)COC(CI)C2.
What is the InChIKey of 2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is BVMDPQNPEMXRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO3/c18-11-15-10-17(12-22-15)5-7-19(8-6-17)16(21)9-13-1-3-14(20)4-2-13/h1-4,15,20H,5-12H2.
What are the key properties of 2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 415.27 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-1-[3-(iodomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 155875113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).