[(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H22N4O5S — CID 165363541

IUPAC[(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1CN2OS(=O)(=O)O
InChIInChI=1S/C12H22N4O5S/c17-12(14-9-3-5-13-6-4-9)11-2-1-10-7-15(11)8-16(10)21-22(18,19)20/h9-11,13H,1-8H2,(H,14,17)(H,18,19,20)/t10-,11+/m1/s1
InChIKeyXDIOKWVUBKVWJE-MNOVXSKESA-N
MW334.40 g/mol
LogP-1.30
Rot. Bonds4

About [(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 165363541) has the molecular formula C12H22N4O5S and a molecular weight of 334.40 g/mol. Its IUPAC name is [(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID165363541
Molecular FormulaC12H22N4O5S
Molecular Weight334.40 g/mol
Exact Mass334.13
IUPAC Name[(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1CN2OS(=O)(=O)O
InChIInChI=1S/C12H22N4O5S/c17-12(14-9-3-5-13-6-4-9)11-2-1-10-7-15(11)8-16(10)21-22(18,19)20/h9-11,13H,1-8H2,(H,14,17)(H,18,19,20)/t10-,11+/m1/s1
InChIKeyXDIOKWVUBKVWJE-MNOVXSKESA-N
XLogP-1.30
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-(piperidin-4-ylcarbamoyl)-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 [(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 165363541) is [(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1CN2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XDIOKWVUBKVWJE-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22N4O5S/c17-12(14-9-3-5-13-6-4-9)11-2-1-10-7-15(11)8-16(10)21-22(18,19)20/h9-11,13H,1-8H2,(H,14,17)(H,18,19,20)/t10-,11+/m1/s1.
What are the key properties of [(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 334.40 g/mol, XLogP of -1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 165363541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).