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

C18H22INO2 — CID 22896843

IUPACcyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(I)cc1)C2
InChIInChI=1S/C18H22INO2/c1-20-13-6-9-16(20)17(18(21)22-14-7-8-14)15(10-13)11-2-4-12(19)5-3-11/h2-5,13-17H,6-10H2,1H3
InChIKeyXVJBDXSALDAGPI-UHFFFAOYSA-N
MW411.28 g/mol
LogP3.56
Rot. Bonds3

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

cyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896843) has the molecular formula C18H22INO2 and a molecular weight of 411.28 g/mol. Its IUPAC name is cyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namecyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896843
Molecular FormulaC18H22INO2
Molecular Weight411.28 g/mol
Exact Mass411.07
IUPAC Namecyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(I)cc1)C2
InChIInChI=1S/C18H22INO2/c1-20-13-6-9-16(20)17(18(21)22-14-7-8-14)15(10-13)11-2-4-12(19)5-3-11/h2-5,13-17H,6-10H2,1H3
InChIKeyXVJBDXSALDAGPI-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
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 cyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of cyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896843) is cyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for cyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for cyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(I)cc1)C2.
What is the InChIKey of cyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XVJBDXSALDAGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO2/c1-20-13-6-9-16(20)17(18(21)22-14-7-8-14)15(10-13)11-2-4-12(19)5-3-11/h2-5,13-17H,6-10H2,1H3.
What are the key properties of cyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
cyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 411.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).