methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C20H30BrNO5 — CID 46884767

IUPACmethyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-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#CCCCCBr
InChIInChI=1S/C20H30BrNO5/c1-17(2,3)15-22-14(23)18(4,5)20(25,11-9-7-8-10-12-21)19(22,13-27-15)16(24)26-6/h15,25H,7-8,10,12-13H2,1-6H3/t15-,19+,20+/m1/s1
InChIKeyMQXKMMUUQLSJOO-XPGWFJOJSA-N
MW444.37 g/mol
LogP2.47
Rot. Bonds4

About methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 46884767) has the molecular formula C20H30BrNO5 and a molecular weight of 444.37 g/mol. Its IUPAC name is methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID46884767
Molecular FormulaC20H30BrNO5
Molecular Weight444.37 g/mol
Exact Mass443.13
IUPAC Namemethyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-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#CCCCCBr
InChIInChI=1S/C20H30BrNO5/c1-17(2,3)15-22-14(23)18(4,5)20(25,11-9-7-8-10-12-21)19(22,13-27-15)16(24)26-6/h15,25H,7-8,10,12-13H2,1-6H3/t15-,19+,20+/m1/s1
InChIKeyMQXKMMUUQLSJOO-XPGWFJOJSA-N
XLogP2.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-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)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 46884767) is methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-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#CCCCCBr.
What is the InChIKey of methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is MQXKMMUUQLSJOO-XPGWFJOJSA-N. The full InChI is InChI=1S/C20H30BrNO5/c1-17(2,3)15-22-14(23)18(4,5)20(25,11-9-7-8-10-12-21)19(22,13-27-15)16(24)26-6/h15,25H,7-8,10,12-13H2,1-6H3/t15-,19+,20+/m1/s1.
What are the key properties of methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 46884767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).