(5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen

C6H14N2 — CID 166102725

IUPAC(5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen
SMILESC1C[C@H]2CNCC1N2.[H][H]
InChIInChI=1S/C6H12N2.H2/c1-2-6-4-7-3-5(1)8-6;/h5-8H,1-4H2;1H/t5-,6?;/m0./s1
InChIKeyLIUZVTSKSQLNMF-GNVLWMSISA-N
MW114.19 g/mol
LogP-0.04
Rot. Bonds

About (5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen

(5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen (PubChem CID 166102725) has the molecular formula C6H14N2 and a molecular weight of 114.19 g/mol. Its IUPAC name is (5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen.

Molecular Properties

Compound Name(5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen
PubChem CID166102725
Molecular FormulaC6H14N2
Molecular Weight114.19 g/mol
Exact Mass114.12
IUPAC Name(5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen
SMILESC1C[C@H]2CNCC1N2.[H][H]
InChIInChI=1S/C6H12N2.H2/c1-2-6-4-7-3-5(1)8-6;/h5-8H,1-4H2;1H/t5-,6?;/m0./s1
InChIKeyLIUZVTSKSQLNMF-GNVLWMSISA-N
XLogP-0.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen?
The IUPAC name of (5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen (CID 166102725) is (5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen.
What is the SMILES notation for (5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen?
The canonical SMILES for (5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen is C1C[C@H]2CNCC1N2.[H][H].
What is the InChIKey of (5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen?
The InChIKey is LIUZVTSKSQLNMF-GNVLWMSISA-N. The full InChI is InChI=1S/C6H12N2.H2/c1-2-6-4-7-3-5(1)8-6;/h5-8H,1-4H2;1H/t5-,6?;/m0./s1.
What are the key properties of (5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen?
(5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen has a molecular weight of 114.19 g/mol, XLogP of -0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen is sourced from PubChem (CID 166102725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).