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

C15H21NO5 — CID 53238190

IUPACmethyl (3R,6R,7aR)-3-tert-butyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESC=CC[C@H]1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O
InChIInChI=1S/C15H21NO5/c1-6-7-9-10(17)15(13(19)20-5)8-21-12(14(2,3)4)16(15)11(9)18/h6,9,12H,1,7-8H2,2-5H3/t9-,12-,15-/m1/s1
InChIKeyNUPONWAOAMOKGG-DDHOLCJHSA-N
MW295.34 g/mol
LogP0.90
Rot. Bonds3

About 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

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 (PubChem CID 53238190) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (3R,6R,7aR)-3-tert-butyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID53238190
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl (3R,6R,7aR)-3-tert-butyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESC=CC[C@H]1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O
InChIInChI=1S/C15H21NO5/c1-6-7-9-10(17)15(13(19)20-5)8-21-12(14(2,3)4)16(15)11(9)18/h6,9,12H,1,7-8H2,2-5H3/t9-,12-,15-/m1/s1
InChIKeyNUPONWAOAMOKGG-DDHOLCJHSA-N
XLogP0.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 16724816
methyl (3S,6S,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58249777
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
(3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 135040404
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
methyl (3S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 24953277
methyl (3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872167
methyl (3R,6S,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872192
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872197
methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872207

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@H]1C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O.
What is the InChIKey of 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?
The InChIKey is NUPONWAOAMOKGG-DDHOLCJHSA-N. The full InChI is InChI=1S/C15H21NO5/c1-6-7-9-10(17)15(13(19)20-5)8-21-12(14(2,3)4)16(15)11(9)18/h6,9,12H,1,7-8H2,2-5H3/t9-,12-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 295.34 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53238190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).