(4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one

C21H33NO2Si — CID 11175815

IUPAC(4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCC(C)(C)[C@@H]1C[C@H](C[Si](C)(C)C)[C@H]2C(=O)OC[C@H](c3ccccc3)N21
InChIInChI=1S/C21H33NO2Si/c1-21(2,3)18-12-16(14-25(4,5)6)19-20(23)24-13-17(22(18)19)15-10-8-7-9-11-15/h7-11,16-19H,12-14H2,1-6H3/t16-,17-,18+,19+/m1/s1
InChIKeyUHFVXYFCFIPJSB-YRXWBPOGSA-N
MW359.59 g/mol
LogP4.73
Rot. Bonds3

About (4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one

(4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 11175815) has the molecular formula C21H33NO2Si and a molecular weight of 359.59 g/mol. Its IUPAC name is (4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID11175815
Molecular FormulaC21H33NO2Si
Molecular Weight359.59 g/mol
Exact Mass359.23
IUPAC Name(4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCC(C)(C)[C@@H]1C[C@H](C[Si](C)(C)C)[C@H]2C(=O)OC[C@H](c3ccccc3)N21
InChIInChI=1S/C21H33NO2Si/c1-21(2,3)18-12-16(14-25(4,5)6)19-20(23)24-13-17(22(18)19)15-10-8-7-9-11-15/h7-11,16-19H,12-14H2,1-6H3/t16-,17-,18+,19+/m1/s1
InChIKeyUHFVXYFCFIPJSB-YRXWBPOGSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (CID 11175815) is (4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is CC(C)(C)[C@@H]1C[C@H](C[Si](C)(C)C)[C@H]2C(=O)OC[C@H](c3ccccc3)N21.
What is the InChIKey of (4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is UHFVXYFCFIPJSB-YRXWBPOGSA-N. The full InChI is InChI=1S/C21H33NO2Si/c1-21(2,3)18-12-16(14-25(4,5)6)19-20(23)24-13-17(22(18)19)15-10-8-7-9-11-15/h7-11,16-19H,12-14H2,1-6H3/t16-,17-,18+,19+/m1/s1.
What are the key properties of (4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
(4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 359.59 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,8S,8aS)-6-tert-butyl-4-phenyl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 11175815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).