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

C6H9N3O6S — CID 22880225

IUPAC(1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(O)NN1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C6H9N3O6S/c10-5-4-3(9(5)16(13,14)15)1-2-8(4)7-6(11)12/h3-4,7H,1-2H2,(H,11,12)(H,13,14,15)/t3-,4+/m1/s1
InChIKeyOQNQNDDGPLDTGV-DMTCNVIQSA-N
MW251.22 g/mol
LogP-1.74
Rot. Bonds2

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

(1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 22880225) has the molecular formula C6H9N3O6S and a molecular weight of 251.22 g/mol. Its IUPAC name is (1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID22880225
Molecular FormulaC6H9N3O6S
Molecular Weight251.22 g/mol
Exact Mass251.02
IUPAC Name(1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(O)NN1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C6H9N3O6S/c10-5-4-3(9(5)16(13,14)15)1-2-8(4)7-6(11)12/h3-4,7H,1-2H2,(H,11,12)(H,13,14,15)/t3-,4+/m1/s1
InChIKeyOQNQNDDGPLDTGV-DMTCNVIQSA-N
XLogP-1.74
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid 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 (1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 22880225) is (1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(O)NN1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is OQNQNDDGPLDTGV-DMTCNVIQSA-N. The full InChI is InChI=1S/C6H9N3O6S/c10-5-4-3(9(5)16(13,14)15)1-2-8(4)7-6(11)12/h3-4,7H,1-2H2,(H,11,12)(H,13,14,15)/t3-,4+/m1/s1.
What are the key properties of (1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 251.22 g/mol, XLogP of -1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 22880225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).