1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine

C7H13NO3 — CID 86078485

IUPAC1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine
SMILESCCC12OCC(N)(CO1)CO2
InChIInChI=1S/C7H13NO3/c1-2-7-9-3-6(8,4-10-7)5-11-7/h2-5,8H2,1H3
InChIKeyBOMDEBWAMBVMHF-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.18
Rot. Bonds1

About 1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine

1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine (PubChem CID 86078485) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine.

Molecular Properties

Compound Name1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine
PubChem CID86078485
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine
SMILESCCC12OCC(N)(CO1)CO2
InChIInChI=1S/C7H13NO3/c1-2-7-9-3-6(8,4-10-7)5-11-7/h2-5,8H2,1H3
InChIKeyBOMDEBWAMBVMHF-UHFFFAOYSA-N
XLogP-0.18
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine?
The IUPAC name of 1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine (CID 86078485) is 1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine.
What is the SMILES notation for 1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine?
The canonical SMILES for 1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine is CCC12OCC(N)(CO1)CO2.
What is the InChIKey of 1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine?
The InChIKey is BOMDEBWAMBVMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-2-7-9-3-6(8,4-10-7)5-11-7/h2-5,8H2,1H3.
What are the key properties of 1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine?
1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine has a molecular weight of 159.18 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine is sourced from PubChem (CID 86078485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).