methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C15H18INO2 — CID 5141361

IUPACmethyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2
InChIInChI=1S/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3
InChIKeyIBOZZWGMZPMXBO-UHFFFAOYSA-N
MW371.22 g/mol
LogP2.69
Rot. Bonds2

About methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 5141361) has the molecular formula C15H18INO2 and a molecular weight of 371.22 g/mol. Its IUPAC name is methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID5141361
Molecular FormulaC15H18INO2
Molecular Weight371.22 g/mol
Exact Mass371.04
IUPAC Namemethyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2
InChIInChI=1S/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3
InChIKeyIBOZZWGMZPMXBO-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 5141361) is methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2.
What is the InChIKey of methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is IBOZZWGMZPMXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3.
What are the key properties of methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 371.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 5141361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).