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

C22H27NO5 — CID 25105029

IUPACmethyl (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
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@](C)(C/C=C/c1ccccc1)C2=O
InChIInChI=1S/C22H27NO5/c1-20(2,3)18-23-17(25)21(4,13-9-12-15-10-7-6-8-11-15)16(24)22(23,14-28-18)19(26)27-5/h6-12,18H,13-14H2,1-5H3/b12-9+/t18-,21-,22-/m1/s1
InChIKeyKRLHPSBCCGSZKN-NNDWJTBZSA-N
MW385.46 g/mol
LogP2.82
Rot. Bonds4

About 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

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 (PubChem CID 25105029) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID25105029
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@](C)(C/C=C/c1ccccc1)C2=O
InChIInChI=1S/C22H27NO5/c1-20(2,3)18-23-17(25)21(4,13-9-12-15-10-7-6-8-11-15)16(24)22(23,14-28-18)19(26)27-5/h6-12,18H,13-14H2,1-5H3/b12-9+/t18-,21-,22-/m1/s1
InChIKeyKRLHPSBCCGSZKN-NNDWJTBZSA-N
XLogP2.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-7-(2-phenylethynyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884692
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
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
Ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate
CID 12033420
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-6-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 134925326
ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 134971194
methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 154709211
methyl (3R,7R,7aS)-3-tert-butyl-5-oxo-7-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168327979
Akvubmubulgkqv-ifxjqamlsa-
CID 21637620

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@](C)(C/C=C/c1ccccc1)C2=O.
What is the InChIKey of 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?
The InChIKey is KRLHPSBCCGSZKN-NNDWJTBZSA-N. The full InChI is InChI=1S/C22H27NO5/c1-20(2,3)18-23-17(25)21(4,13-9-12-15-10-7-6-8-11-15)16(24)22(23,14-28-18)19(26)27-5/h6-12,18H,13-14H2,1-5H3/b12-9+/t18-,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 385.46 g/mol, XLogP of 2.82, 4 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-6-methyl-5,7-dioxo-6-[(E)-3-phenylprop-2-enyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 25105029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).