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

C22H27NO5 — CID 46884692

IUPACmethyl (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
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#Cc1ccccc1
InChIInChI=1S/C22H27NO5/c1-19(2,3)17-23-16(24)20(4,5)22(26,13-12-15-10-8-7-9-11-15)21(23,14-28-17)18(25)27-6/h7-11,17,26H,14H2,1-6H3/t17-,21+,22+/m1/s1
InChIKeyNHSLMWQPUNNOGE-WTNAPCKOSA-N
MW385.46 g/mol
LogP1.95
Rot. Bonds1

About 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

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 (PubChem CID 46884692) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID46884692
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#Cc1ccccc1
InChIInChI=1S/C22H27NO5/c1-19(2,3)17-23-16(24)20(4,5)22(26,13-12-15-10-8-7-9-11-15)21(23,14-28-17)18(25)27-6/h7-11,17,26H,14H2,1-6H3/t17-,21+,22+/m1/s1
InChIKeyNHSLMWQPUNNOGE-WTNAPCKOSA-N
XLogP1.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is NHSLMWQPUNNOGE-WTNAPCKOSA-N. The full InChI is InChI=1S/C22H27NO5/c1-19(2,3)17-23-16(24)20(4,5)22(26,13-12-15-10-8-7-9-11-15)21(23,14-28-17)18(25)27-6/h7-11,17,26H,14H2,1-6H3/t17-,21+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 385.46 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46884692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).