methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C11H14N2O7S — CID 10639237

IUPACmethyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@H](N)C(=O)N12
InChIInChI=1S/C11H14N2O7S/c1-5(14)20-3-6-4-21(17,18)10-7(12)9(15)13(10)8(6)11(16)19-2/h7,10H,3-4,12H2,1-2H3/t7-,10-/m1/s1
InChIKeyQKCGYHCNXCUPKT-GMSGAONNSA-N
MW318.31 g/mol
LogP-2.10
Rot. Bonds3

About methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10639237) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10639237
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Namemethyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@H](N)C(=O)N12
InChIInChI=1S/C11H14N2O7S/c1-5(14)20-3-6-4-21(17,18)10-7(12)9(15)13(10)8(6)11(16)19-2/h7,10H,3-4,12H2,1-2H3/t7-,10-/m1/s1
InChIKeyQKCGYHCNXCUPKT-GMSGAONNSA-N
XLogP-2.10
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10639237) is methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@H](N)C(=O)N12.
What is the InChIKey of methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is QKCGYHCNXCUPKT-GMSGAONNSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-5(14)20-3-6-4-21(17,18)10-7(12)9(15)13(10)8(6)11(16)19-2/h7,10H,3-4,12H2,1-2H3/t7-,10-/m1/s1.
What are the key properties of methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 318.31 g/mol, XLogP of -2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10639237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).