(3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate

C4H8N2O5S — CID 13232302

IUPAC(3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate
SMILESCC1C(N)C(=O)N1OS(=O)(=O)O
InChIInChI=1S/C4H8N2O5S/c1-2-3(5)4(7)6(2)11-12(8,9)10/h2-3H,5H2,1H3,(H,8,9,10)
InChIKeySVKXAHPZDRANQO-UHFFFAOYSA-N
MW196.18 g/mol
LogP-1.72
Rot. Bonds2

About (3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate

(3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate (PubChem CID 13232302) has the molecular formula C4H8N2O5S and a molecular weight of 196.18 g/mol. Its IUPAC name is (3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate
PubChem CID13232302
Molecular FormulaC4H8N2O5S
Molecular Weight196.18 g/mol
Exact Mass196.02
IUPAC Name(3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate
SMILESCC1C(N)C(=O)N1OS(=O)(=O)O
InChIInChI=1S/C4H8N2O5S/c1-2-3(5)4(7)6(2)11-12(8,9)10/h2-3H,5H2,1H3,(H,8,9,10)
InChIKeySVKXAHPZDRANQO-UHFFFAOYSA-N
XLogP-1.72
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-1.72
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-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate?
The IUPAC name of (3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate (CID 13232302) is (3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate.
What is the SMILES notation for (3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate?
The canonical SMILES for (3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate is CC1C(N)C(=O)N1OS(=O)(=O)O.
What is the InChIKey of (3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate?
The InChIKey is SVKXAHPZDRANQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O5S/c1-2-3(5)4(7)6(2)11-12(8,9)10/h2-3H,5H2,1H3,(H,8,9,10).
What are the key properties of (3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate?
(3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate has a molecular weight of 196.18 g/mol, XLogP of -1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methyl-4-oxoazetidin-1-yl) hydrogen sulfate is sourced from PubChem (CID 13232302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).