methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C9H13NO3S — CID 12914554

IUPACmethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C9H13NO3S/c1-9(2)7(8(12)13-3)10-5(11)4-6(10)14-9/h6-7H,4H2,1-3H3/t6-,7+/m1/s1
InChIKeyDJANLSNABDFZLA-RQJHMYQMSA-N
MW215.27 g/mol
LogP0.61
Rot. Bonds1

About methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 12914554) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID12914554
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Namemethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C9H13NO3S/c1-9(2)7(8(12)13-3)10-5(11)4-6(10)14-9/h6-7H,4H2,1-3H3/t6-,7+/m1/s1
InChIKeyDJANLSNABDFZLA-RQJHMYQMSA-N
XLogP0.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 12914554) is methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C.
What is the InChIKey of methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DJANLSNABDFZLA-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-9(2)7(8(12)13-3)10-5(11)4-6(10)14-9/h6-7H,4H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 215.27 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 12914554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).