(1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane

C10H20N2O — CID 98469877

IUPAC(1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane
SMILESCOCCN1C[C@@H]2CNC[C@H](C2)C1
InChIInChI=1S/C10H20N2O/c1-13-3-2-12-7-9-4-10(8-12)6-11-5-9/h9-11H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyDUQFKKAXAPVNPV-UWVGGRQHSA-N
MW184.28 g/mol
LogP0.17
Rot. Bonds3

About (1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane

(1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 98469877) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is (1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane
PubChem CID98469877
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name(1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane
SMILESCOCCN1C[C@@H]2CNC[C@H](C2)C1
InChIInChI=1S/C10H20N2O/c1-13-3-2-12-7-9-4-10(8-12)6-11-5-9/h9-11H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyDUQFKKAXAPVNPV-UWVGGRQHSA-N
XLogP0.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane (CID 98469877) is (1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane is COCCN1C[C@@H]2CNC[C@H](C2)C1.
What is the InChIKey of (1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is DUQFKKAXAPVNPV-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H20N2O/c1-13-3-2-12-7-9-4-10(8-12)6-11-5-9/h9-11H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane?
(1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 184.28 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(2-methoxyethyl)-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 98469877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).