2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid

C9H9NO5S — CID 152568147

IUPAC2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
SMILESO=C(O)COC(=O)C1=CCS[C@@H]2CC(=O)N12
InChIInChI=1S/C9H9NO5S/c11-6-3-7-10(6)5(1-2-16-7)9(14)15-4-8(12)13/h1,7H,2-4H2,(H,12,13)/t7-/m1/s1
InChIKeyYQXLHQMIULPNDG-SSDOTTSWSA-N
MW243.24 g/mol
LogP-0.20
Rot. Bonds3

About 2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid

2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid (PubChem CID 152568147) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
PubChem CID152568147
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
SMILESO=C(O)COC(=O)C1=CCS[C@@H]2CC(=O)N12
InChIInChI=1S/C9H9NO5S/c11-6-3-7-10(6)5(1-2-16-7)9(14)15-4-8(12)13/h1,7H,2-4H2,(H,12,13)/t7-/m1/s1
InChIKeyYQXLHQMIULPNDG-SSDOTTSWSA-N
XLogP-0.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
sodium;hydride;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173457866
sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23718998
N,N-dimethylacetamide;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 160504873
[1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67743587
[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54476146
(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid
CID 21323920
prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54405156
(2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151408563
[5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88625668
2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154414607
tert-butyl (6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54315863

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid?
The IUPAC name of 2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid (CID 152568147) is 2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid.
What is the SMILES notation for 2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid?
The canonical SMILES for 2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid is O=C(O)COC(=O)C1=CCS[C@@H]2CC(=O)N12.
What is the InChIKey of 2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid?
The InChIKey is YQXLHQMIULPNDG-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-6-3-7-10(6)5(1-2-16-7)9(14)15-4-8(12)13/h1,7H,2-4H2,(H,12,13)/t7-/m1/s1.
What are the key properties of 2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid?
2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid has a molecular weight of 243.24 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid is sourced from PubChem (CID 152568147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).