4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate

C10H15NO6S — CID 163614646

IUPAC4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate
SMILESCOC(=O)C12CC1OS(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO6S/c1-9(2,3)16-8(13)11-10(7(12)15-4)5-6(10)17-18(11)14/h6H,5H2,1-4H3
InChIKeyHIXXFDRJAYBDSE-UHFFFAOYSA-N
MW277.30 g/mol
LogP0.52
Rot. Bonds1

About 4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate

4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate (PubChem CID 163614646) has the molecular formula C10H15NO6S and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate
PubChem CID163614646
Molecular FormulaC10H15NO6S
Molecular Weight277.30 g/mol
Exact Mass277.06
IUPAC Name4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate
SMILESCOC(=O)C12CC1OS(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO6S/c1-9(2,3)16-8(13)11-10(7(12)15-4)5-6(10)17-18(11)14/h6H,5H2,1-4H3
InChIKeyHIXXFDRJAYBDSE-UHFFFAOYSA-N
XLogP0.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate (CID 163614646) is 4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate is COC(=O)C12CC1OS(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate?
The InChIKey is HIXXFDRJAYBDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO6S/c1-9(2,3)16-8(13)11-10(7(12)15-4)5-6(10)17-18(11)14/h6H,5H2,1-4H3.
What are the key properties of 4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate?
4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate has a molecular weight of 277.30 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate is sourced from PubChem (CID 163614646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).