methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C28H35NO4 — CID 11102403

IUPACmethyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H](CCCC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H35NO4/c1-27(2,3)25-29-24(30)22(18-28(29,19-33-25)26(31)32-4)16-11-17-23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22-23,25H,11,16-19H2,1-4H3/t22-,25-,28+/m0/s1
InChIKeyJESINTKAVWVFSA-NAYZPBBASA-N
MW449.59 g/mol
LogP5.15
Rot. Bonds7

About methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 11102403) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID11102403
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Namemethyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H](CCCC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H35NO4/c1-27(2,3)25-29-24(30)22(18-28(29,19-33-25)26(31)32-4)16-11-17-23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22-23,25H,11,16-19H2,1-4H3/t22-,25-,28+/m0/s1
InChIKeyJESINTKAVWVFSA-NAYZPBBASA-N
XLogP5.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 11102403) is methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H](CCCC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is JESINTKAVWVFSA-NAYZPBBASA-N. The full InChI is InChI=1S/C28H35NO4/c1-27(2,3)25-29-24(30)22(18-28(29,19-33-25)26(31)32-4)16-11-17-23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,22-23,25H,11,16-19H2,1-4H3/t22-,25-,28+/m0/s1.
What are the key properties of methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 449.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,7aR)-3-tert-butyl-6-(4,4-diphenylbutyl)-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 11102403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).