methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate

C12H19NO4 — CID 20621419

IUPACmethyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate
SMILESCOC(=O)CC1C(C)C(=O)N2C1COC2(C)C
InChIInChI=1S/C12H19NO4/c1-7-8(5-10(14)16-4)9-6-17-12(2,3)13(9)11(7)15/h7-9H,5-6H2,1-4H3
InChIKeyUTVLGFQVJDJEMM-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.78
Rot. Bonds2

About methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate

methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate (PubChem CID 20621419) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate
PubChem CID20621419
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate
SMILESCOC(=O)CC1C(C)C(=O)N2C1COC2(C)C
InChIInChI=1S/C12H19NO4/c1-7-8(5-10(14)16-4)9-6-17-12(2,3)13(9)11(7)15/h7-9H,5-6H2,1-4H3
InChIKeyUTVLGFQVJDJEMM-UHFFFAOYSA-N
XLogP0.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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 ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate?
The IUPAC name of methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate (CID 20621419) is methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate.
What is the SMILES notation for methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate?
The canonical SMILES for methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate is COC(=O)CC1C(C)C(=O)N2C1COC2(C)C.
What is the InChIKey of methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate?
The InChIKey is UTVLGFQVJDJEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7-8(5-10(14)16-4)9-6-17-12(2,3)13(9)11(7)15/h7-9H,5-6H2,1-4H3.
What are the key properties of methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate?
methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate has a molecular weight of 241.29 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl)acetate is sourced from PubChem (CID 20621419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).