methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C13H19NO6 — CID 10660782

IUPACmethyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@](C)(O)C2=O
InChIInChI=1S/C13H19NO6/c1-11(2,3)9-14-8(16)12(4,18)7(15)13(14,6-20-9)10(17)19-5/h9,18H,6H2,1-5H3/t9-,12+,13-/m1/s1
InChIKeyZYWQXWAQSSJQNW-JIMOISOXSA-N
MW285.30 g/mol
LogP-0.54
Rot. Bonds1

About methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 10660782) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID10660782
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namemethyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@](C)(O)C2=O
InChIInChI=1S/C13H19NO6/c1-11(2,3)9-14-8(16)12(4,18)7(15)13(14,6-20-9)10(17)19-5/h9,18H,6H2,1-5H3/t9-,12+,13-/m1/s1
InChIKeyZYWQXWAQSSJQNW-JIMOISOXSA-N
XLogP-0.54
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Related Compounds

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
(3S,6R,7aR)-3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 11833469
methyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11346231
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 (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
methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339364
methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10565202
methyl (3R,6R,7S,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10589356
methyl (3R,7S,7aR)-7-acetyloxy-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11033885
(3S,6R)-3-tert-butyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylic acid
CID 21350407

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 10660782) is methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@](C)(O)C2=O.
What is the InChIKey of methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is ZYWQXWAQSSJQNW-JIMOISOXSA-N. The full InChI is InChI=1S/C13H19NO6/c1-11(2,3)9-14-8(16)12(4,18)7(15)13(14,6-20-9)10(17)19-5/h9,18H,6H2,1-5H3/t9-,12+,13-/m1/s1.
What are the key properties of methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 285.30 g/mol, XLogP of -0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 10660782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).