tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate

C13H15NO5 — CID 15474022

IUPACtert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=NO[C@]2(C=CC(=O)[C@@H]3O[C@@H]32)C1
InChIInChI=1S/C13H15NO5/c1-12(2,3)18-11(16)7-6-13(19-14-7)5-4-8(15)9-10(13)17-9/h4-5,9-10H,6H2,1-3H3/t9-,10-,13+/m0/s1
InChIKeyCQRNOVWZYYHCNT-OUJBWJOFSA-N
MW265.26 g/mol
LogP0.75
Rot. Bonds1

About tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate

tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate (PubChem CID 15474022) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate
PubChem CID15474022
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nametert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=NO[C@]2(C=CC(=O)[C@@H]3O[C@@H]32)C1
InChIInChI=1S/C13H15NO5/c1-12(2,3)18-11(16)7-6-13(19-14-7)5-4-8(15)9-10(13)17-9/h4-5,9-10H,6H2,1-3H3/t9-,10-,13+/m0/s1
InChIKeyCQRNOVWZYYHCNT-OUJBWJOFSA-N
XLogP0.75
TPSA77.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate?
The IUPAC name of tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate (CID 15474022) is tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate.
What is the SMILES notation for tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate?
The canonical SMILES for tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate is CC(C)(C)OC(=O)C1=NO[C@]2(C=CC(=O)[C@@H]3O[C@@H]32)C1.
What is the InChIKey of tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate?
The InChIKey is CQRNOVWZYYHCNT-OUJBWJOFSA-N. The full InChI is InChI=1S/C13H15NO5/c1-12(2,3)18-11(16)7-6-13(19-14-7)5-4-8(15)9-10(13)17-9/h4-5,9-10H,6H2,1-3H3/t9-,10-,13+/m0/s1.
What are the key properties of tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate?
tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate has a molecular weight of 265.26 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1'S,5S,6'R)-5'-oxospiro[4H-1,2-oxazole-5,2'-7-oxabicyclo[4.1.0]hept-3-ene]-3-carboxylate is sourced from PubChem (CID 15474022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).