(1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C7H10N2O5S — CID 70997719

IUPAC(1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C7H10N2O5S/c1-4(10)8-3-2-5-6(8)7(11)9(5)15(12,13)14/h5-6H,2-3H2,1H3,(H,12,13,14)/t5-,6+/m1/s1
InChIKeyAVBJFFYDHNUPDS-RITPCOANSA-N
MW234.23 g/mol
LogP-1.38
Rot. Bonds1

About (1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 70997719) has the molecular formula C7H10N2O5S and a molecular weight of 234.23 g/mol. Its IUPAC name is (1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID70997719
Molecular FormulaC7H10N2O5S
Molecular Weight234.23 g/mol
Exact Mass234.03
IUPAC Name(1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C7H10N2O5S/c1-4(10)8-3-2-5-6(8)7(11)9(5)15(12,13)14/h5-6H,2-3H2,1H3,(H,12,13,14)/t5-,6+/m1/s1
InChIKeyAVBJFFYDHNUPDS-RITPCOANSA-N
XLogP-1.38
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 70997719) is (1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is CC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is AVBJFFYDHNUPDS-RITPCOANSA-N. The full InChI is InChI=1S/C7H10N2O5S/c1-4(10)8-3-2-5-6(8)7(11)9(5)15(12,13)14/h5-6H,2-3H2,1H3,(H,12,13,14)/t5-,6+/m1/s1.
What are the key properties of (1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 234.23 g/mol, XLogP of -1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 70997719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).