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

C12H19NO4 — CID 59097326

IUPACmethyl 2-[(6S,7S,7aS)-3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](C)C(=O)N2[C@@H]1COC2(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/t7-,8-,9+/m0/s1
InChIKeyUTVLGFQVJDJEMM-XHNCKOQMSA-N
MW241.29 g/mol
LogP0.78
Rot. Bonds2

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

methyl 2-[(6S,7S,7aS)-3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate (PubChem CID 59097326) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 2-[(6S,7S,7aS)-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-[(6S,7S,7aS)-3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
PubChem CID59097326
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl 2-[(6S,7S,7aS)-3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](C)C(=O)N2[C@@H]1COC2(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/t7-,8-,9+/m0/s1
InChIKeyUTVLGFQVJDJEMM-XHNCKOQMSA-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-[(6S,7S,7aS)-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-[(6S,7S,7aS)-3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate (CID 59097326) is methyl 2-[(6S,7S,7aS)-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-[(6S,7S,7aS)-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-[(6S,7S,7aS)-3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate is COC(=O)C[C@H]1[C@H](C)C(=O)N2[C@@H]1COC2(C)C.
What is the InChIKey of methyl 2-[(6S,7S,7aS)-3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate?
The InChIKey is UTVLGFQVJDJEMM-XHNCKOQMSA-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/t7-,8-,9+/m0/s1.
What are the key properties of methyl 2-[(6S,7S,7aS)-3,3,6-trimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate?
methyl 2-[(6S,7S,7aS)-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-[(6S,7S,7aS)-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 59097326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).