methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C17H20FNO4 — CID 18756328

IUPACmethyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOCOC1CC2CC(c3ccc(F)cc3)=C(C(=O)OC)C1N2
InChIInChI=1S/C17H20FNO4/c1-21-9-23-14-8-12-7-13(10-3-5-11(18)6-4-10)15(16(14)19-12)17(20)22-2/h3-6,12,14,16,19H,7-9H2,1-2H3
InChIKeyVJFLZDUZICAMCN-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.88
Rot. Bonds5

About methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 18756328) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID18756328
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namemethyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOCOC1CC2CC(c3ccc(F)cc3)=C(C(=O)OC)C1N2
InChIInChI=1S/C17H20FNO4/c1-21-9-23-14-8-12-7-13(10-3-5-11(18)6-4-10)15(16(14)19-12)17(20)22-2/h3-6,12,14,16,19H,7-9H2,1-2H3
InChIKeyVJFLZDUZICAMCN-UHFFFAOYSA-N
XLogP1.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 18756328) is methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COCOC1CC2CC(c3ccc(F)cc3)=C(C(=O)OC)C1N2.
What is the InChIKey of methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is VJFLZDUZICAMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-21-9-23-14-8-12-7-13(10-3-5-11(18)6-4-10)15(16(14)19-12)17(20)22-2/h3-6,12,14,16,19H,7-9H2,1-2H3.
What are the key properties of methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18756328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).