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

C17H21FINO2 — CID 10409701

IUPAC2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OCCF)C(c1ccc(I)cc1)C2
InChIInChI=1S/C17H21FINO2/c1-20-13-6-7-15(20)16(17(21)22-9-8-18)14(10-13)11-2-4-12(19)5-3-11/h2-5,13-16H,6-10H2,1H3
InChIKeyFWXXADKIJMPYFM-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.37
Rot. Bonds4

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

2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10409701) has the molecular formula C17H21FINO2 and a molecular weight of 417.26 g/mol. Its IUPAC name is 2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10409701
Molecular FormulaC17H21FINO2
Molecular Weight417.26 g/mol
Exact Mass417.06
IUPAC Name2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OCCF)C(c1ccc(I)cc1)C2
InChIInChI=1S/C17H21FINO2/c1-20-13-6-7-15(20)16(17(21)22-9-8-18)14(10-13)11-2-4-12(19)5-3-11/h2-5,13-16H,6-10H2,1H3
InChIKeyFWXXADKIJMPYFM-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'}

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

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Related Compounds

methyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 91995540
propan-2-yl (1S,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98134036
(2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 91125588
cyclobutyl (3S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919830
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919683
[(2R)-1-(18F)fluoropropan-2-yl] (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10497263
methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10894873
ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 20712939
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10409701) is 2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CCC1C(C(=O)OCCF)C(c1ccc(I)cc1)C2.
What is the InChIKey of 2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FWXXADKIJMPYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FINO2/c1-20-13-6-7-15(20)16(17(21)22-9-8-18)14(10-13)11-2-4-12(19)5-3-11/h2-5,13-16H,6-10H2,1H3.
What are the key properties of 2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
2-fluoroethyl 3-(4-iodophenyl)-8-methyl-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 2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10409701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).