methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate

C11H14N2O5S — CID 145324204

IUPACmethyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate
SMILESCCC1=C(C(=O)OOC)N2C(=O)[C@@H](NC=O)[C@H]2SC1
InChIInChI=1S/C11H14N2O5S/c1-3-6-4-19-10-7(12-5-14)9(15)13(10)8(6)11(16)18-17-2/h5,7,10H,3-4H2,1-2H3,(H,12,14)/t7-,10-/m1/s1
InChIKeyBHLITWXGIVHBJE-GMSGAONNSA-N
MW286.31 g/mol
LogP-0.22
Rot. Bonds5

About methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate

methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate (PubChem CID 145324204) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate.

Molecular Properties

Compound Namemethyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate
PubChem CID145324204
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Namemethyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate
SMILESCCC1=C(C(=O)OOC)N2C(=O)[C@@H](NC=O)[C@H]2SC1
InChIInChI=1S/C11H14N2O5S/c1-3-6-4-19-10-7(12-5-14)9(15)13(10)8(6)11(16)18-17-2/h5,7,10H,3-4H2,1-2H3,(H,12,14)/t7-,10-/m1/s1
InChIKeyBHLITWXGIVHBJE-GMSGAONNSA-N
XLogP-0.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54550323
(6R)-7-formamido-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88734735
(6R)-7-formamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88815718
2,2-dimethylpropanoyloxymethyl (6R,7R)-3-(dimethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10718096
methoxymethylbenzene;methyl (6R,7R)-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142189010
benzhydryl (6R,7R)-3-(ethylcarbamoyloxymethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10413449
[(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide
CID 88522965
benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15384987
tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710421
benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10600130
methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008022
(6R,7S)-7-[(4-ethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 158341723

Frequently Asked Questions

What is the IUPAC name of methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate?
The IUPAC name of methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate (CID 145324204) is methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate.
What is the SMILES notation for methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate?
The canonical SMILES for methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate is CCC1=C(C(=O)OOC)N2C(=O)[C@@H](NC=O)[C@H]2SC1.
What is the InChIKey of methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate?
The InChIKey is BHLITWXGIVHBJE-GMSGAONNSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-3-6-4-19-10-7(12-5-14)9(15)13(10)8(6)11(16)18-17-2/h5,7,10H,3-4H2,1-2H3,(H,12,14)/t7-,10-/m1/s1.
What are the key properties of methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate?
methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate has a molecular weight of 286.31 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate is sourced from PubChem (CID 145324204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).