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

C17H19Cl2NO4 — CID 12042402

IUPACmethyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOCOC1CC2CC(c3ccc(Cl)c(Cl)c3)=C(C(=O)OC)C1N2
InChIInChI=1S/C17H19Cl2NO4/c1-22-8-24-14-7-10-6-11(9-3-4-12(18)13(19)5-9)15(16(14)20-10)17(21)23-2/h3-5,10,14,16,20H,6-8H2,1-2H3
InChIKeyDNUMINQQCLLNGA-UHFFFAOYSA-N
MW372.25 g/mol
LogP3.04
Rot. Bonds5

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

methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 12042402) has the molecular formula C17H19Cl2NO4 and a molecular weight of 372.25 g/mol. Its IUPAC name is methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID12042402
Molecular FormulaC17H19Cl2NO4
Molecular Weight372.25 g/mol
Exact Mass371.07
IUPAC Namemethyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOCOC1CC2CC(c3ccc(Cl)c(Cl)c3)=C(C(=O)OC)C1N2
InChIInChI=1S/C17H19Cl2NO4/c1-22-8-24-14-7-10-6-11(9-3-4-12(18)13(19)5-9)15(16(14)20-10)17(21)23-2/h3-5,10,14,16,20H,6-8H2,1-2H3
InChIKeyDNUMINQQCLLNGA-UHFFFAOYSA-N
XLogP3.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 53.04
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-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 12042402) is methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COCOC1CC2CC(c3ccc(Cl)c(Cl)c3)=C(C(=O)OC)C1N2.
What is the InChIKey of methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is DNUMINQQCLLNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO4/c1-22-8-24-14-7-10-6-11(9-3-4-12(18)13(19)5-9)15(16(14)20-10)17(21)23-2/h3-5,10,14,16,20H,6-8H2,1-2H3.
What are the key properties of methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 372.25 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 12042402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).