tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate

C15H16FNO2 — CID 166694014

IUPACtert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate
SMILESC=Cc1cc2cn(C(=O)OC(C)(C)C)cc2cc1F
InChIInChI=1S/C15H16FNO2/c1-5-10-6-11-8-17(9-12(11)7-13(10)16)14(18)19-15(2,3)4/h5-9H,1H2,2-4H3
InChIKeyIGZORMGLEYVBGG-UHFFFAOYSA-N
MW261.30 g/mol
LogP4.21
Rot. Bonds1

About tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate

tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate (PubChem CID 166694014) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate
PubChem CID166694014
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Nametert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate
SMILESC=Cc1cc2cn(C(=O)OC(C)(C)C)cc2cc1F
InChIInChI=1S/C15H16FNO2/c1-5-10-6-11-8-17(9-12(11)7-13(10)16)14(18)19-15(2,3)4/h5-9H,1H2,2-4H3
InChIKeyIGZORMGLEYVBGG-UHFFFAOYSA-N
XLogP4.21
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 5-(4-fluorophenyl)isoindole-2-carboxylate
CID 155273031
tert-butyl 5-cyanoisoindole-2-carboxylate
CID 66726851
tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 176516106
tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate
CID 146279490
tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate
CID 178183636
tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
CID 141185155
1-(4-ethenyl-2,5-difluorophenyl)ethanone
CID 142110375
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
tert-butyl 5-[6-bromo-2-(trifluoromethyl)-3-pyridinyl]isoindole-2-carboxylate
CID 146279601
tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate
CID 139187173
tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate
CID 82624854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate (CID 166694014) is tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate is C=Cc1cc2cn(C(=O)OC(C)(C)C)cc2cc1F.
What is the InChIKey of tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate?
The InChIKey is IGZORMGLEYVBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-5-10-6-11-8-17(9-12(11)7-13(10)16)14(18)19-15(2,3)4/h5-9H,1H2,2-4H3.
What are the key properties of tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate?
tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate has a molecular weight of 261.30 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate is sourced from PubChem (CID 166694014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).