methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C8H9NO5 — CID 126625937

IUPACmethyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12COCN1C(=O)CC2=O
InChIInChI=1S/C8H9NO5/c1-13-7(12)8-3-14-4-9(8)6(11)2-5(8)10/h2-4H2,1H3/t8-/m1/s1
InChIKeyMEZGGXKCYUYMOM-MRVPVSSYSA-N
MW199.16 g/mol
LogP-1.31
Rot. Bonds1

About methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 126625937) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID126625937
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Namemethyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12COCN1C(=O)CC2=O
InChIInChI=1S/C8H9NO5/c1-13-7(12)8-3-14-4-9(8)6(11)2-5(8)10/h2-4H2,1H3/t8-/m1/s1
InChIKeyMEZGGXKCYUYMOM-MRVPVSSYSA-N
XLogP-1.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 126625937) is methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12COCN1C(=O)CC2=O.
What is the InChIKey of methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is MEZGGXKCYUYMOM-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-13-7(12)8-3-14-4-9(8)6(11)2-5(8)10/h2-4H2,1H3/t8-/m1/s1.
What are the key properties of methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 199.16 g/mol, XLogP of -1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7aR)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 126625937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).