6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate

C13H18N2O5 — CID 46942122

IUPAC6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1noc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18N2O5/c1-13(2,3)19-12(17)15-6-5-8-9(7-15)20-14-10(8)11(16)18-4/h5-7H2,1-4H3
InChIKeyFSZJTSKUQGWVLA-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.75
Rot. Bonds1

About 6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate (PubChem CID 46942122) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate
PubChem CID46942122
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1noc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18N2O5/c1-13(2,3)19-12(17)15-6-5-8-9(7-15)20-14-10(8)11(16)18-4/h5-7H2,1-4H3
InChIKeyFSZJTSKUQGWVLA-UHFFFAOYSA-N
XLogP1.75
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate (CID 46942122) is 6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate is COC(=O)c1noc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate?
The InChIKey is FSZJTSKUQGWVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)19-12(17)15-6-5-8-9(7-15)20-14-10(8)11(16)18-4/h5-7H2,1-4H3.
What are the key properties of 6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate has a molecular weight of 282.30 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-methyl 5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 46942122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).