tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H24INO3 — CID 70661604

IUPACtert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cccc(I)c1)C2
InChIInChI=1S/C18H24INO3/c1-18(2,3)23-17(21)20-13-7-8-14(20)11-16(10-13)22-15-6-4-5-12(19)9-15/h4-6,9,13-14,16H,7-8,10-11H2,1-3H3/t13-,14+,16?
InChIKeyZBTYUAXIYDABDZ-MZBDJJRSSA-N
MW429.30 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70661604) has the molecular formula C18H24INO3 and a molecular weight of 429.30 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70661604
Molecular FormulaC18H24INO3
Molecular Weight429.30 g/mol
Exact Mass429.08
IUPAC Nametert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cccc(I)c1)C2
InChIInChI=1S/C18H24INO3/c1-18(2,3)23-17(21)20-13-7-8-14(20)11-16(10-13)22-15-6-4-5-12(19)9-15/h4-6,9,13-14,16H,7-8,10-11H2,1-3H3/t13-,14+,16?
InChIKeyZBTYUAXIYDABDZ-MZBDJJRSSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.60
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 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 66840399
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 (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801669
tert-butyl (1R,5S)-3-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67184120
tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11278980
tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097065
tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097335
tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66882245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70661604) is tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cccc(I)c1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZBTYUAXIYDABDZ-MZBDJJRSSA-N. The full InChI is InChI=1S/C18H24INO3/c1-18(2,3)23-17(21)20-13-7-8-14(20)11-16(10-13)22-15-6-4-5-12(19)9-15/h4-6,9,13-14,16H,7-8,10-11H2,1-3H3/t13-,14+,16?.
What are the key properties of tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 429.30 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70661604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).