tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C20H26FNO3 — CID 171970447

IUPACtert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)cc(C)c1F
InChIInChI=1S/C20H26FNO3/c1-12-6-14(7-13(2)18(12)21)15-8-16-10-24-11-17(9-15)22(16)19(23)25-20(3,4)5/h6-8,16-17H,9-11H2,1-5H3
InChIKeyGQPVADSKPSESII-UHFFFAOYSA-N
MW347.43 g/mol
LogP4.23
Rot. Bonds1

About tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171970447) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171970447
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Nametert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)cc(C)c1F
InChIInChI=1S/C20H26FNO3/c1-12-6-14(7-13(2)18(12)21)15-8-16-10-24-11-17(9-15)22(16)19(23)25-20(3,4)5/h6-8,16-17H,9-11H2,1-5H3
InChIKeyGQPVADSKPSESII-UHFFFAOYSA-N
XLogP4.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972444
tert-butyl 7-(3,4-dimethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970219
tert-butyl 7-(2-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971937
tert-butyl 7-(2-fluoro-6-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970614
tert-butyl 7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972645
tert-butyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971987
tert-butyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969108
tert-butyl 7-(3-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971939
tert-butyl 7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970184
tert-butyl 7-(3-fluoro-6-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972224
tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171970447) is tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1cc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)cc(C)c1F.
What is the InChIKey of tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is GQPVADSKPSESII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO3/c1-12-6-14(7-13(2)18(12)21)15-8-16-10-24-11-17(9-15)22(16)19(23)25-20(3,4)5/h6-8,16-17H,9-11H2,1-5H3.
What are the key properties of tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 347.43 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171970447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).