3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate

C16H26N2O4 — CID 154124981

IUPAC3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
SMILESCCOC(=O)C1=CCC2(C)CN(C(=O)OC(C)(C)C)CC1N2
InChIInChI=1S/C16H26N2O4/c1-6-21-13(19)11-7-8-16(5)10-18(9-12(11)17-16)14(20)22-15(2,3)4/h7,12,17H,6,8-10H2,1-5H3
InChIKeyAHFCHMLAQGOKDX-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.85
Rot. Bonds2

About 3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate

3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate (PubChem CID 154124981) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
PubChem CID154124981
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
SMILESCCOC(=O)C1=CCC2(C)CN(C(=O)OC(C)(C)C)CC1N2
InChIInChI=1S/C16H26N2O4/c1-6-21-13(19)11-7-8-16(5)10-18(9-12(11)17-16)14(20)22-15(2,3)4/h7,12,17H,6,8-10H2,1-5H3
InChIKeyAHFCHMLAQGOKDX-UHFFFAOYSA-N
XLogP1.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate (CID 154124981) is 3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate is CCOC(=O)C1=CCC2(C)CN(C(=O)OC(C)(C)C)CC1N2.
What is the InChIKey of 3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
The InChIKey is AHFCHMLAQGOKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-6-21-13(19)11-7-8-16(5)10-18(9-12(11)17-16)14(20)22-15(2,3)4/h7,12,17H,6,8-10H2,1-5H3.
What are the key properties of 3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate?
3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate has a molecular weight of 310.39 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 6-O-ethyl 1-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate is sourced from PubChem (CID 154124981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).