diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate

C12H19NO5 — CID 10491368

IUPACdiethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCCN2O[C@H]1C(=O)OCC
InChIInChI=1S/C12H19NO5/c1-3-16-11(14)9-8-6-5-7-13(8)18-10(9)12(15)17-4-2/h8-10H,3-7H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyJCAJWBRFGXVBHL-OPRDCNLKSA-N
MW257.29 g/mol
LogP0.51
Rot. Bonds4

About diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate

diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate (PubChem CID 10491368) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
PubChem CID10491368
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namediethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCCN2O[C@H]1C(=O)OCC
InChIInChI=1S/C12H19NO5/c1-3-16-11(14)9-8-6-5-7-13(8)18-10(9)12(15)17-4-2/h8-10H,3-7H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyJCAJWBRFGXVBHL-OPRDCNLKSA-N
XLogP0.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The IUPAC name of diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate (CID 10491368) is diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The canonical SMILES for diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2CCCN2O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The InChIKey is JCAJWBRFGXVBHL-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-16-11(14)9-8-6-5-7-13(8)18-10(9)12(15)17-4-2/h8-10H,3-7H2,1-2H3/t8-,9-,10-/m1/s1.
What are the key properties of diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R,3aR)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate is sourced from PubChem (CID 10491368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).