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

C18H21NO5 — CID 134925326

IUPACmethyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(c1ccccc1)C2=O
InChIInChI=1S/C18H21NO5/c1-17(2,3)15-19-14(21)12(11-8-6-5-7-9-11)13(20)18(19,10-24-15)16(22)23-4/h5-9,12,15H,10H2,1-4H3/t12?,15-,18-/m1/s1
InChIKeyFQMUFWMFYWQTKL-MRHJZYCDSA-N
MW331.37 g/mol
LogP1.50
Rot. Bonds2

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

methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 134925326) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID134925326
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(c1ccccc1)C2=O
InChIInChI=1S/C18H21NO5/c1-17(2,3)15-19-14(21)12(11-8-6-5-7-9-11)13(20)18(19,10-24-15)16(22)23-4/h5-9,12,15H,10H2,1-4H3/t12?,15-,18-/m1/s1
InChIKeyFQMUFWMFYWQTKL-MRHJZYCDSA-N
XLogP1.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.50
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,7aS)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427034
methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10892903
(3S,6R,7aR)-6-Benzyl-3-tert-butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-6,7a-dicarboxylic Acid 7a-Methyl Ester
CID 11025186
Diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 19822494
methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11045803
(3S,7aR)-6,6-Dibenzyl-3-tert-butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11069859
ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 10957133
methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate
CID 11057918
Ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate
CID 12033420
ditert-butyl (2R)-2-benzyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 12159660
methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-[(E)-3-phenylprop-2-enyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 25105029
methyl (2R,4S,5R)-2-tert-butyl-3-[(2S)-3-ethoxy-3-oxo-2-phenylpropanoyl]-5-methyl-1,3-oxazolidine-4-carboxylate
CID 101525627

Frequently Asked Questions

What is the IUPAC name of methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 134925326) is methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-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(c1ccccc1)C2=O.
What is the InChIKey of methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is FQMUFWMFYWQTKL-MRHJZYCDSA-N. The full InChI is InChI=1S/C18H21NO5/c1-17(2,3)15-19-14(21)12(11-8-6-5-7-9-11)13(20)18(19,10-24-15)16(22)23-4/h5-9,12,15H,10H2,1-4H3/t12?,15-,18-/m1/s1.
What are the key properties of methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 134925326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).