tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H26INO3 — CID 66840399

IUPACtert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(Oc1cccc(I)c1)C2
InChIInChI=1S/C19H26INO3/c1-19(2,3)24-18(22)21-14-7-5-8-15(21)12-17(11-14)23-16-9-4-6-13(20)10-16/h4,6,9-10,14-15,17H,5,7-8,11-12H2,1-3H3
InChIKeyNJUQCFUUDRIQEM-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.99
Rot. Bonds2

About tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 66840399) has the molecular formula C19H26INO3 and a molecular weight of 443.33 g/mol. Its IUPAC name is tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID66840399
Molecular FormulaC19H26INO3
Molecular Weight443.33 g/mol
Exact Mass443.10
IUPAC Nametert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(Oc1cccc(I)c1)C2
InChIInChI=1S/C19H26INO3/c1-19(2,3)24-18(22)21-14-7-5-8-15(21)12-17(11-14)23-16-9-4-6-13(20)10-16/h4,6,9-10,14-15,17H,5,7-8,11-12H2,1-3H3
InChIKeyNJUQCFUUDRIQEM-UHFFFAOYSA-N
XLogP4.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604
tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88908984
tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661575
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801669
tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097065
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 66840399) is tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(Oc1cccc(I)c1)C2.
What is the InChIKey of tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NJUQCFUUDRIQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26INO3/c1-19(2,3)24-18(22)21-14-7-5-8-15(21)12-17(11-14)23-16-9-4-6-13(20)10-16/h4,6,9-10,14-15,17H,5,7-8,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 443.33 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 66840399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).