[(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C9H11NO7S — CID 88775248

IUPAC[(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](OC(=O)C1=CCC2CC(=O)N12)OS(=O)(=O)O
InChIInChI=1S/C9H11NO7S/c1-5(17-18(13,14)15)16-9(12)7-3-2-6-4-8(11)10(6)7/h3,5-6H,2,4H2,1H3,(H,13,14,15)/t5-,6?/m0/s1
InChIKeyKODMQSUBGAIYPR-ZBHICJROSA-N
MW277.25 g/mol
LogP-0.42
Rot. Bonds4

About [(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

[(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 88775248) has the molecular formula C9H11NO7S and a molecular weight of 277.25 g/mol. Its IUPAC name is [(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID88775248
Molecular FormulaC9H11NO7S
Molecular Weight277.25 g/mol
Exact Mass277.03
IUPAC Name[(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](OC(=O)C1=CCC2CC(=O)N12)OS(=O)(=O)O
InChIInChI=1S/C9H11NO7S/c1-5(17-18(13,14)15)16-9(12)7-3-2-6-4-8(11)10(6)7/h3,5-6H,2,4H2,1H3,(H,13,14,15)/t5-,6?/m0/s1
InChIKeyKODMQSUBGAIYPR-ZBHICJROSA-N
XLogP-0.42
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of [(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 88775248) is [(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for [(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for [(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](OC(=O)C1=CCC2CC(=O)N12)OS(=O)(=O)O.
What is the InChIKey of [(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KODMQSUBGAIYPR-ZBHICJROSA-N. The full InChI is InChI=1S/C9H11NO7S/c1-5(17-18(13,14)15)16-9(12)7-3-2-6-4-8(11)10(6)7/h3,5-6H,2,4H2,1H3,(H,13,14,15)/t5-,6?/m0/s1.
What are the key properties of [(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
[(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 277.25 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 88775248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).