methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate

C8H14N2O2 — CID 105434530

IUPACmethyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CN1)NC2
InChIInChI=1S/C8H14N2O2/c1-12-7(11)8-3-2-6(4-10-8)9-5-8/h6,9-10H,2-5H2,1H3
InChIKeyUTNJTEUMUXGXQF-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.75
Rot. Bonds1

About methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate

methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate (PubChem CID 105434530) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate
PubChem CID105434530
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namemethyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CN1)NC2
InChIInChI=1S/C8H14N2O2/c1-12-7(11)8-3-2-6(4-10-8)9-5-8/h6,9-10H,2-5H2,1H3
InChIKeyUTNJTEUMUXGXQF-UHFFFAOYSA-N
XLogP-0.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate (CID 105434530) is methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CN1)NC2.
What is the InChIKey of methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is UTNJTEUMUXGXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-12-7(11)8-3-2-6(4-10-8)9-5-8/h6,9-10H,2-5H2,1H3.
What are the key properties of methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate?
methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-diazabicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 105434530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).