8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C21H31NO4Sn — CID 59036562

IUPAC8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCOC(=O)N1C2CCC1C(C(=O)OC)C(c1ccc([Sn](C)(C)C)cc1)C2
InChIInChI=1S/C18H22NO4.3CH3.Sn/c1-3-23-18(21)19-13-9-10-15(19)16(17(20)22-2)14(11-13)12-7-5-4-6-8-12;;;;/h5-8,13-16H,3,9-11H2,1-2H3;3*1H3;
InChIKeyYNQFYFTVYDTJSZ-UHFFFAOYSA-N
MW480.19 g/mol
LogP3.50
Rot. Bonds4

About 8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 59036562) has the molecular formula C21H31NO4Sn and a molecular weight of 480.19 g/mol. Its IUPAC name is 8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID59036562
Molecular FormulaC21H31NO4Sn
Molecular Weight480.19 g/mol
Exact Mass481.13
IUPAC Name8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCOC(=O)N1C2CCC1C(C(=O)OC)C(c1ccc([Sn](C)(C)C)cc1)C2
InChIInChI=1S/C18H22NO4.3CH3.Sn/c1-3-23-18(21)19-13-9-10-15(19)16(17(20)22-2)14(11-13)12-7-5-4-6-8-12;;;;/h5-8,13-16H,3,9-11H2,1-2H3;3*1H3;
InChIKeyYNQFYFTVYDTJSZ-UHFFFAOYSA-N
XLogP3.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.19
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 59036562) is 8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is CCOC(=O)N1C2CCC1C(C(=O)OC)C(c1ccc([Sn](C)(C)C)cc1)C2.
What is the InChIKey of 8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is YNQFYFTVYDTJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO4.3CH3.Sn/c1-3-23-18(21)19-13-9-10-15(19)16(17(20)22-2)14(11-13)12-7-5-4-6-8-12;;;;/h5-8,13-16H,3,9-11H2,1-2H3;3*1H3;.
What are the key properties of 8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 480.19 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 59036562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).