tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate

C22H26F3IN2O3 — CID 173284993

IUPACtert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC(CC(=CCN(C(=O)C(F)(F)F)c3ccccc3I)C1)N2
InChIInChI=1S/C22H26F3IN2O3/c1-20(2,3)31-19(30)21-10-8-15(27-21)12-14(13-21)9-11-28(18(29)22(23,24)25)17-7-5-4-6-16(17)26/h4-7,9,15,27H,8,10-13H2,1-3H3
InChIKeyAVTZPSFVHZAQEQ-UHFFFAOYSA-N
MW550.36 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate

tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 173284993) has the molecular formula C22H26F3IN2O3 and a molecular weight of 550.36 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate
PubChem CID173284993
Molecular FormulaC22H26F3IN2O3
Molecular Weight550.36 g/mol
Exact Mass550.09
IUPAC Nametert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC(CC(=CCN(C(=O)C(F)(F)F)c3ccccc3I)C1)N2
InChIInChI=1S/C22H26F3IN2O3/c1-20(2,3)31-19(30)21-10-8-15(27-21)12-14(13-21)9-11-28(18(29)22(23,24)25)17-7-5-4-6-16(17)26/h4-7,9,15,27H,8,10-13H2,1-3H3
InChIKeyAVTZPSFVHZAQEQ-UHFFFAOYSA-N
XLogP4.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.36
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate (CID 173284993) is tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate is CC(C)(C)OC(=O)C12CCC(CC(=CCN(C(=O)C(F)(F)F)c3ccccc3I)C1)N2.
What is the InChIKey of tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is AVTZPSFVHZAQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3IN2O3/c1-20(2,3)31-19(30)21-10-8-15(27-21)12-14(13-21)9-11-28(18(29)22(23,24)25)17-7-5-4-6-16(17)26/h4-7,9,15,27H,8,10-13H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate?
tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 550.36 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-iodo-N-(2,2,2-trifluoroacetyl)anilino)ethylidene]-8-azabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 173284993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).