methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate

C12H19NO4 — CID 15350324

IUPACmethyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)C(C)C)ON2CCC[C@H]12
InChIInChI=1S/C12H19NO4/c1-7(2)10(14)11-9(12(15)16-3)8-5-4-6-13(8)17-11/h7-9,11H,4-6H2,1-3H3/t8-,9+,11+/m1/s1
InChIKeyHDAGVCILFXKPEX-YWVKMMECSA-N
MW241.29 g/mol
LogP0.78
Rot. Bonds3

About methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate

methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (PubChem CID 15350324) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
PubChem CID15350324
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)C(C)C)ON2CCC[C@H]12
InChIInChI=1S/C12H19NO4/c1-7(2)10(14)11-9(12(15)16-3)8-5-4-6-13(8)17-11/h7-9,11H,4-6H2,1-3H3/t8-,9+,11+/m1/s1
InChIKeyHDAGVCILFXKPEX-YWVKMMECSA-N
XLogP0.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The IUPAC name of methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (CID 15350324) is methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is COC(=O)[C@@H]1[C@@H](C(=O)C(C)C)ON2CCC[C@H]12.
What is the InChIKey of methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The InChIKey is HDAGVCILFXKPEX-YWVKMMECSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7(2)10(14)11-9(12(15)16-3)8-5-4-6-13(8)17-11/h7-9,11H,4-6H2,1-3H3/t8-,9+,11+/m1/s1.
What are the key properties of methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,3aR)-2-(2-methylpropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 15350324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).