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

C18H22FNO4 — CID 18446808

IUPACmethyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOCOC1CC2CC(c3ccc(F)cc3)=C(C(=O)OC)C1N2C
InChIInChI=1S/C18H22FNO4/c1-20-13-8-14(11-4-6-12(19)7-5-11)16(18(21)23-3)17(20)15(9-13)24-10-22-2/h4-7,13,15,17H,8-10H2,1-3H3
InChIKeyBQPXYNBMMWXWNV-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.22
Rot. Bonds5

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

methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 18446808) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID18446808
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Namemethyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOCOC1CC2CC(c3ccc(F)cc3)=C(C(=O)OC)C1N2C
InChIInChI=1S/C18H22FNO4/c1-20-13-8-14(11-4-6-12(19)7-5-11)16(18(21)23-3)17(20)15(9-13)24-10-22-2/h4-7,13,15,17H,8-10H2,1-3H3
InChIKeyBQPXYNBMMWXWNV-UHFFFAOYSA-N
XLogP2.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
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-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 18446808) is methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COCOC1CC2CC(c3ccc(F)cc3)=C(C(=O)OC)C1N2C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is BQPXYNBMMWXWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-20-13-8-14(11-4-6-12(19)7-5-11)16(18(21)23-3)17(20)15(9-13)24-10-22-2/h4-7,13,15,17H,8-10H2,1-3H3.
What are the key properties of methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18446808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).