tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H22ClIN2O4 — CID 175773865

IUPACtert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1CC(Oc1cnc(Cl)cc1I)C2
InChIInChI=1S/C17H22ClIN2O4/c1-17(2,3)25-16(22)21-10-4-12(5-11(21)9-23-8-10)24-14-7-20-15(18)6-13(14)19/h6-7,10-12H,4-5,8-9H2,1-3H3/t10-,11+,12?
InChIKeyIKMOSWXKRQQLAJ-FOSCPWQOSA-N
MW480.73 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 175773865) has the molecular formula C17H22ClIN2O4 and a molecular weight of 480.73 g/mol. Its IUPAC name is tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID175773865
Molecular FormulaC17H22ClIN2O4
Molecular Weight480.73 g/mol
Exact Mass480.03
IUPAC Nametert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1CC(Oc1cnc(Cl)cc1I)C2
InChIInChI=1S/C17H22ClIN2O4/c1-17(2,3)25-16(22)21-10-4-12(5-11(21)9-23-8-10)24-14-7-20-15(18)6-13(14)19/h6-7,10-12H,4-5,8-9H2,1-3H3/t10-,11+,12?
InChIKeyIKMOSWXKRQQLAJ-FOSCPWQOSA-N
XLogP3.89
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.73
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 7-(2,5-dichloro-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972231
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646
tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114256365
tert-butyl 7-[6-(2-chloro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 122194338
(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98241786
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl 7-(1-methylpyrazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937549
tert-butyl 7-(5-fluoropyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950599
tert-butyl 7-(furan-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938765
tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947078
tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118361873
tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372725

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 175773865) is tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1CC(Oc1cnc(Cl)cc1I)C2.
What is the InChIKey of tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IKMOSWXKRQQLAJ-FOSCPWQOSA-N. The full InChI is InChI=1S/C17H22ClIN2O4/c1-17(2,3)25-16(22)21-10-4-12(5-11(21)9-23-8-10)24-14-7-20-15(18)6-13(14)19/h6-7,10-12H,4-5,8-9H2,1-3H3/t10-,11+,12?.
What are the key properties of tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 480.73 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-7-[(6-chloro-4-iodo-3-pyridinyl)oxy]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 175773865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).