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

C13H19NO5 — CID 102382716

IUPACmethyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CC(=O)N1[C@@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C13H19NO5/c1-7-13(11(17)18-5)8(15)6-9(16)14(13)10(19-7)12(2,3)4/h7,10H,6H2,1-5H3/t7-,10-,13-/m1/s1
InChIKeyLIQXOFCNFXQZBZ-XBURVNOZSA-N
MW269.30 g/mol
LogP0.49
Rot. Bonds1

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

methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 102382716) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID102382716
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CC(=O)N1[C@@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C13H19NO5/c1-7-13(11(17)18-5)8(15)6-9(16)14(13)10(19-7)12(2,3)4/h7,10H,6H2,1-5H3/t7-,10-,13-/m1/s1
InChIKeyLIQXOFCNFXQZBZ-XBURVNOZSA-N
XLogP0.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.49
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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Related Compounds

(3R,7aR)-3-(1,1-Dimethylethyl)dihydro-1,5-dioxo-1H,3H-pyrrolo[1,2-c]oxazole-7a(5H)-carboxaldehyde
CID 77174616
methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
6-O-ethyl 7a-O-methyl (3S,6R,7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 10969020
(3S,7aR)-3-tert-Butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11053798
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11288295
methyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11346231
(1R,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 23651090
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-1,6,7-trimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651092
methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 25105083
methyl (3R,6R,7aR)-3-tert-butyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 53238190
methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135029445
(1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 135030081

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 102382716) is methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@@]12C(=O)CC(=O)N1[C@@H](C(C)(C)C)O[C@@H]2C.
What is the InChIKey of methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is LIQXOFCNFXQZBZ-XBURVNOZSA-N. The full InChI is InChI=1S/C13H19NO5/c1-7-13(11(17)18-5)8(15)6-9(16)14(13)10(19-7)12(2,3)4/h7,10H,6H2,1-5H3/t7-,10-,13-/m1/s1.
What are the key properties of methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 102382716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).