5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate

C13H18N2O5 — CID 118798371

IUPAC5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate
SMILESCCOC(=O)c1nc2c(o1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18N2O5/c1-5-18-11(16)10-14-8-6-15(7-9(8)19-10)12(17)20-13(2,3)4/h5-7H2,1-4H3
InChIKeyQYVXDSQYEWDVKV-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.10
Rot. Bonds2

About 5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate (PubChem CID 118798371) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate
PubChem CID118798371
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate
SMILESCCOC(=O)c1nc2c(o1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18N2O5/c1-5-18-11(16)10-14-8-6-15(7-9(8)19-10)12(17)20-13(2,3)4/h5-7H2,1-4H3
InChIKeyQYVXDSQYEWDVKV-UHFFFAOYSA-N
XLogP2.10
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate (CID 118798371) is 5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate is CCOC(=O)c1nc2c(o1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate?
The InChIKey is QYVXDSQYEWDVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-5-18-11(16)10-14-8-6-15(7-9(8)19-10)12(17)20-13(2,3)4/h5-7H2,1-4H3.
What are the key properties of 5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate has a molecular weight of 282.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate is sourced from PubChem (CID 118798371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).