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

C17H21FINO2 — CID 22896912

IUPACmethyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCF
InChIInChI=1S/C17H21FINO2/c1-22-17(21)16-14(11-2-4-12(19)5-3-11)10-13-6-7-15(16)20(13)9-8-18/h2-5,13-16H,6-10H2,1H3
InChIKeyCCWXJQJFBKJFEZ-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.37
Rot. Bonds4

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

methyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896912) has the molecular formula C17H21FINO2 and a molecular weight of 417.26 g/mol. Its IUPAC name is methyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896912
Molecular FormulaC17H21FINO2
Molecular Weight417.26 g/mol
Exact Mass417.06
IUPAC Namemethyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCF
InChIInChI=1S/C17H21FINO2/c1-22-17(21)16-14(11-2-4-12(19)5-3-11)10-13-6-7-15(16)20(13)9-8-18/h2-5,13-16H,6-10H2,1H3
InChIKeyCCWXJQJFBKJFEZ-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.37
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 methyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896912) is methyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCF.
What is the InChIKey of methyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is CCWXJQJFBKJFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FINO2/c1-22-17(21)16-14(11-2-4-12(19)5-3-11)10-13-6-7-15(16)20(13)9-8-18/h2-5,13-16H,6-10H2,1H3.
What are the key properties of methyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 417.26 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2-fluoroethyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).