(3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate

C8H12N2O6S — CID 122674858

IUPAC(3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate
SMILESCC(=O)NC1C(=O)N(OS(=O)(=O)O)C12CCC2
InChIInChI=1S/C8H12N2O6S/c1-5(11)9-6-7(12)10(16-17(13,14)15)8(6)3-2-4-8/h6H,2-4H2,1H3,(H,9,11)(H,13,14,15)
InChIKeyPOMSUYODLGMSQH-UHFFFAOYSA-N
MW264.26 g/mol
LogP-1.01
Rot. Bonds3

About (3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate

(3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate (PubChem CID 122674858) has the molecular formula C8H12N2O6S and a molecular weight of 264.26 g/mol. Its IUPAC name is (3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate
PubChem CID122674858
Molecular FormulaC8H12N2O6S
Molecular Weight264.26 g/mol
Exact Mass264.04
IUPAC Name(3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate
SMILESCC(=O)NC1C(=O)N(OS(=O)(=O)O)C12CCC2
InChIInChI=1S/C8H12N2O6S/c1-5(11)9-6-7(12)10(16-17(13,14)15)8(6)3-2-4-8/h6H,2-4H2,1H3,(H,9,11)(H,13,14,15)
InChIKeyPOMSUYODLGMSQH-UHFFFAOYSA-N
XLogP-1.01
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate?
The IUPAC name of (3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate (CID 122674858) is (3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate.
What is the SMILES notation for (3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate?
The canonical SMILES for (3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate is CC(=O)NC1C(=O)N(OS(=O)(=O)O)C12CCC2.
What is the InChIKey of (3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate?
The InChIKey is POMSUYODLGMSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O6S/c1-5(11)9-6-7(12)10(16-17(13,14)15)8(6)3-2-4-8/h6H,2-4H2,1H3,(H,9,11)(H,13,14,15).
What are the key properties of (3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate?
(3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate has a molecular weight of 264.26 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-2-oxo-1-azaspiro[3.3]heptan-1-yl) hydrogen sulfate is sourced from PubChem (CID 122674858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).