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

C15H21NO7 — CID 10758569

IUPACmethyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)CC1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O
InChIInChI=1S/C15H21NO7/c1-14(2,3)12-16-11(19)8(6-9(17)21-4)10(18)15(16,7-23-12)13(20)22-5/h8,12H,6-7H2,1-5H3/t8?,12-,15-/m1/s1
InChIKeyJJYNUOHVGGXHGY-ZBWHEPRRSA-N
MW327.33 g/mol
LogP-0.11
Rot. Bonds3

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

methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 10758569) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID10758569
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namemethyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)CC1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O
InChIInChI=1S/C15H21NO7/c1-14(2,3)12-16-11(19)8(6-9(17)21-4)10(18)15(16,7-23-12)13(20)22-5/h8,12H,6-7H2,1-5H3/t8?,12-,15-/m1/s1
InChIKeyJJYNUOHVGGXHGY-ZBWHEPRRSA-N
XLogP-0.11
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-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
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
methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872226
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 (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46703272
methyl (1R,2S,6R,9R)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 46704165
methyl (3aR,6S,6aS)-6-formyl-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 57872149
methyl (3R,6R,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-3,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872152
methyl (1R,2S,6R,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872191
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500156
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 88259075

Frequently Asked Questions

What is the IUPAC name of methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 10758569) is methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)CC1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O.
What is the InChIKey of methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is JJYNUOHVGGXHGY-ZBWHEPRRSA-N. The full InChI is InChI=1S/C15H21NO7/c1-14(2,3)12-16-11(19)8(6-9(17)21-4)10(18)15(16,7-23-12)13(20)22-5/h8,12H,6-7H2,1-5H3/t8?,12-,15-/m1/s1.
What are the key properties of methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 327.33 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 10758569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).