3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium

C7H13N2O2+ — CID 163699597

IUPAC3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium
SMILESO=C([OH2+])N1CC2CCC(C1)N2
InChIInChI=1S/C7H12N2O2/c10-7(11)9-3-5-1-2-6(4-9)8-5/h5-6,8H,1-4H2,(H,10,11)/p+1
InChIKeyJZVXLLNKARSSBL-UHFFFAOYSA-O
MW157.19 g/mol
LogP-0.73
Rot. Bonds

About 3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium

3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium (PubChem CID 163699597) has the molecular formula C7H13N2O2+ and a molecular weight of 157.19 g/mol. Its IUPAC name is 3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium.

Molecular Properties

Compound Name3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium
PubChem CID163699597
Molecular FormulaC7H13N2O2+
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium
SMILESO=C([OH2+])N1CC2CCC(C1)N2
InChIInChI=1S/C7H12N2O2/c10-7(11)9-3-5-1-2-6(4-9)8-5/h5-6,8H,1-4H2,(H,10,11)/p+1
InChIKeyJZVXLLNKARSSBL-UHFFFAOYSA-O
XLogP-0.73
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium?
The IUPAC name of 3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium (CID 163699597) is 3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium.
What is the SMILES notation for 3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium?
The canonical SMILES for 3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium is O=C([OH2+])N1CC2CCC(C1)N2.
What is the InChIKey of 3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium?
The InChIKey is JZVXLLNKARSSBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2O2/c10-7(11)9-3-5-1-2-6(4-9)8-5/h5-6,8H,1-4H2,(H,10,11)/p+1.
What are the key properties of 3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium?
3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium has a molecular weight of 157.19 g/mol, XLogP of -0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[3.2.1]octane-3-carbonyloxidanium is sourced from PubChem (CID 163699597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).