tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate

C22H32FIN2O3 — CID 176890575

IUPACtert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CCOc3nccc(I)c3F)CC2)CC1
InChIInChI=1S/C22H32FIN2O3/c1-21(2,3)29-20(27)26-13-10-22(11-14-26)8-4-16(5-9-22)7-15-28-19-18(23)17(24)6-12-25-19/h6,12,16H,4-5,7-11,13-15H2,1-3H3
InChIKeyXFCOXEOAZHXSCT-UHFFFAOYSA-N
MW518.41 g/mol
LogP5.80
Rot. Bonds4

About tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 176890575) has the molecular formula C22H32FIN2O3 and a molecular weight of 518.41 g/mol. Its IUPAC name is tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID176890575
Molecular FormulaC22H32FIN2O3
Molecular Weight518.41 g/mol
Exact Mass518.14
IUPAC Nametert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CCOc3nccc(I)c3F)CC2)CC1
InChIInChI=1S/C22H32FIN2O3/c1-21(2,3)29-20(27)26-13-10-22(11-14-26)8-4-16(5-9-22)7-15-28-19-18(23)17(24)6-12-25-19/h6,12,16H,4-5,7-11,13-15H2,1-3H3
InChIKeyXFCOXEOAZHXSCT-UHFFFAOYSA-N
XLogP5.80
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 9-[2-[(5-iodo-4-methyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890589
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 3-[2-[(3-hydroxy-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71631062
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 166066252
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]pyridine-3-carboxylic acid
CID 19034100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate (CID 176890575) is tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(CCOc3nccc(I)c3F)CC2)CC1.
What is the InChIKey of tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is XFCOXEOAZHXSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FIN2O3/c1-21(2,3)29-20(27)26-13-10-22(11-14-26)8-4-16(5-9-22)7-15-28-19-18(23)17(24)6-12-25-19/h6,12,16H,4-5,7-11,13-15H2,1-3H3.
What are the key properties of tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 518.41 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 176890575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).