[2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C7H13N3O5S — CID 118011118

IUPAC[2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNCC1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H13N3O5S/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-6H,1-4,8H2,(H,12,13,14)
InChIKeyYXZKRYNZWYJBGG-UHFFFAOYSA-N
MW251.26 g/mol
LogP-1.05
Rot. Bonds3

About [2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 118011118) has the molecular formula C7H13N3O5S and a molecular weight of 251.26 g/mol. Its IUPAC name is [2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID118011118
Molecular FormulaC7H13N3O5S
Molecular Weight251.26 g/mol
Exact Mass251.06
IUPAC Name[2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNCC1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H13N3O5S/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-6H,1-4,8H2,(H,12,13,14)
InChIKeyYXZKRYNZWYJBGG-UHFFFAOYSA-N
XLogP-1.05
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 118011118) is [2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NCC1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is YXZKRYNZWYJBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O5S/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14/h5-6H,1-4,8H2,(H,12,13,14).
What are the key properties of [2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 251.26 g/mol, XLogP of -1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 118011118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).