bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate

C20H28N2O4 — CID 22615909

IUPACbis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate
SMILESCN1C2CCC1CC(OC(=O)C#CC(=O)OC1CC3CCC(C1)N3C)C2
InChIInChI=1S/C20H28N2O4/c1-21-13-3-4-14(21)10-17(9-13)25-19(23)7-8-20(24)26-18-11-15-5-6-16(12-18)22(15)2/h13-18H,3-6,9-12H2,1-2H3
InChIKeyIICIJALJUFYBRV-UHFFFAOYSA-N
MW360.45 g/mol
LogP1.33
Rot. Bonds2

About bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate

bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate (PubChem CID 22615909) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate.

Molecular Properties

Compound Namebis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate
PubChem CID22615909
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namebis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate
SMILESCN1C2CCC1CC(OC(=O)C#CC(=O)OC1CC3CCC(C1)N3C)C2
InChIInChI=1S/C20H28N2O4/c1-21-13-3-4-14(21)10-17(9-13)25-19(23)7-8-20(24)26-18-11-15-5-6-16(12-18)22(15)2/h13-18H,3-6,9-12H2,1-2H3
InChIKeyIICIJALJUFYBRV-UHFFFAOYSA-N
XLogP1.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate 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 bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate?
The IUPAC name of bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate (CID 22615909) is bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate.
What is the SMILES notation for bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate?
The canonical SMILES for bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate is CN1C2CCC1CC(OC(=O)C#CC(=O)OC1CC3CCC(C1)N3C)C2.
What is the InChIKey of bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate?
The InChIKey is IICIJALJUFYBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-21-13-3-4-14(21)10-17(9-13)25-19(23)7-8-20(24)26-18-11-15-5-6-16(12-18)22(15)2/h13-18H,3-6,9-12H2,1-2H3.
What are the key properties of bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate?
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate has a molecular weight of 360.45 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) but-2-ynedioate is sourced from PubChem (CID 22615909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).