methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C10H16N2O4S — CID 70634047

IUPACmethyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCOC(=O)C1(C)CS[C@H]2N(C1)C(=O)C2(N)OC
InChIInChI=1S/C10H16N2O4S/c1-9(8(14)15-2)4-12-6(13)10(11,16-3)7(12)17-5-9/h7H,4-5,11H2,1-3H3/t7-,9?,10?/m1/s1
InChIKeyGPTVGGNDPRJRDF-CUUXFQNZSA-N
MW260.31 g/mol
LogP-0.62
Rot. Bonds2

About methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70634047) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID70634047
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Namemethyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCOC(=O)C1(C)CS[C@H]2N(C1)C(=O)C2(N)OC
InChIInChI=1S/C10H16N2O4S/c1-9(8(14)15-2)4-12-6(13)10(11,16-3)7(12)17-5-9/h7H,4-5,11H2,1-3H3/t7-,9?,10?/m1/s1
InChIKeyGPTVGGNDPRJRDF-CUUXFQNZSA-N
XLogP-0.62
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70634047) is methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COC(=O)C1(C)CS[C@H]2N(C1)C(=O)C2(N)OC.
What is the InChIKey of methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is GPTVGGNDPRJRDF-CUUXFQNZSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-9(8(14)15-2)4-12-6(13)10(11,16-3)7(12)17-5-9/h7H,4-5,11H2,1-3H3/t7-,9?,10?/m1/s1.
What are the key properties of methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 260.31 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-7-amino-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70634047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).