[(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate

C11H18N4O6S — CID 68795568

IUPAC[(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate
SMILESO=C(NC1CCNCC1)[C@@H]1C[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H18N4O6S/c16-10(13-7-1-3-12-4-2-7)9-5-8-6-14(9)11(17)15(8)21-22(18,19)20/h7-9,12H,1-6H2,(H,13,16)(H,18,19,20)/t8-,9+/m1/s1
InChIKeyQDPUIUVVBWAQHI-BDAKNGLRSA-N
MW334.35 g/mol
LogP-1.53
Rot. Bonds4

About [(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate

[(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate (PubChem CID 68795568) has the molecular formula C11H18N4O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is [(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate
PubChem CID68795568
Molecular FormulaC11H18N4O6S
Molecular Weight334.35 g/mol
Exact Mass334.09
IUPAC Name[(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate
SMILESO=C(NC1CCNCC1)[C@@H]1C[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H18N4O6S/c16-10(13-7-1-3-12-4-2-7)9-5-8-6-14(9)11(17)15(8)21-22(18,19)20/h7-9,12H,1-6H2,(H,13,16)(H,18,19,20)/t8-,9+/m1/s1
InChIKeyQDPUIUVVBWAQHI-BDAKNGLRSA-N
XLogP-1.53
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate?
The IUPAC name of [(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate (CID 68795568) is [(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate?
The canonical SMILES for [(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate is O=C(NC1CCNCC1)[C@@H]1C[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate?
The InChIKey is QDPUIUVVBWAQHI-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18N4O6S/c16-10(13-7-1-3-12-4-2-7)9-5-8-6-14(9)11(17)15(8)21-22(18,19)20/h7-9,12H,1-6H2,(H,13,16)(H,18,19,20)/t8-,9+/m1/s1.
What are the key properties of [(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate?
[(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate has a molecular weight of 334.35 g/mol, XLogP of -1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate is sourced from PubChem (CID 68795568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).