methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C7H9NO4S — CID 68952181

IUPACmethyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1CS[C@@H]2C(O)C(=O)N12
InChIInChI=1S/C7H9NO4S/c1-12-7(11)3-2-13-6-4(9)5(10)8(3)6/h3-4,6,9H,2H2,1H3/t3?,4?,6-/m1/s1
InChIKeyGGWUPFAAZAODCK-BBZZFXJRSA-N
MW203.22 g/mol
LogP-1.20
Rot. Bonds1

About methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 68952181) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID68952181
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Namemethyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1CS[C@@H]2C(O)C(=O)N12
InChIInChI=1S/C7H9NO4S/c1-12-7(11)3-2-13-6-4(9)5(10)8(3)6/h3-4,6,9H,2H2,1H3/t3?,4?,6-/m1/s1
InChIKeyGGWUPFAAZAODCK-BBZZFXJRSA-N
XLogP-1.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 68952181) is methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C1CS[C@@H]2C(O)C(=O)N12.
What is the InChIKey of methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GGWUPFAAZAODCK-BBZZFXJRSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-12-7(11)3-2-13-6-4(9)5(10)8(3)6/h3-4,6,9H,2H2,1H3/t3?,4?,6-/m1/s1.
What are the key properties of methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 203.22 g/mol, XLogP of -1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-6-hydroxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 68952181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).