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

C20H31NO2Si — CID 11772351

IUPAC(4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCC(C)[C@@H]1C[C@H](C[Si](C)(C)C)[C@H]2C(=O)OC[C@H](c3ccccc3)N21
InChIInChI=1S/C20H31NO2Si/c1-14(2)17-11-16(13-24(3,4)5)19-20(22)23-12-18(21(17)19)15-9-7-6-8-10-15/h6-10,14,16-19H,11-13H2,1-5H3/t16-,17+,18-,19+/m1/s1
InChIKeyVGYMKCRMFFEZKK-HCXYKTFWSA-N
MW345.56 g/mol
LogP4.34
Rot. Bonds4

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

(4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 11772351) has the molecular formula C20H31NO2Si and a molecular weight of 345.56 g/mol. Its IUPAC name is (4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-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)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID11772351
Molecular FormulaC20H31NO2Si
Molecular Weight345.56 g/mol
Exact Mass345.21
IUPAC Name(4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCC(C)[C@@H]1C[C@H](C[Si](C)(C)C)[C@H]2C(=O)OC[C@H](c3ccccc3)N21
InChIInChI=1S/C20H31NO2Si/c1-14(2)17-11-16(13-24(3,4)5)19-20(22)23-12-18(21(17)19)15-9-7-6-8-10-15/h6-10,14,16-19H,11-13H2,1-5H3/t16-,17+,18-,19+/m1/s1
InChIKeyVGYMKCRMFFEZKK-HCXYKTFWSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 54.34
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)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one with MolForge

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Related Compounds

(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 25179616
(5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
CID 69484854
(4R)-4-phenyl-3-[(1S)-1-trimethylsilyloxyethyl]-1,3-oxazolidin-2-one
CID 134936571
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
propan-2-yl N-[(4S,9S)-1-oxo-4-phenyl-4,6,7,8,9,9a-hexahydro-3H-pyrido[2,1-c][1,4]oxazin-9-yl]carbamate
CID 70023633
(4S)-3-[(2R,3S)-1-methyl-2-(2-methylpropyl)-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 23251083
(4R)-3-[(2S)-1-nitropropan-2-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 100948483
(4R)-4-phenyl-3-[(Z)-2-tri(propan-2-yl)silylethenyl]-1,3-oxazolidin-2-one
CID 11588253
(2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one
CID 15537521
(2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one
CID 102001597
(1R,3S,5S)-3-(4-methylphenyl)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
CID 134192696
(1R,2S,6S,9R)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-one
CID 10890601

Frequently Asked Questions

What is the IUPAC name of (4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-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)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (CID 11772351) is (4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-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)-4-phenyl-6-propan-2-yl-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)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is CC(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)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is VGYMKCRMFFEZKK-HCXYKTFWSA-N. The full InChI is InChI=1S/C20H31NO2Si/c1-14(2)17-11-16(13-24(3,4)5)19-20(22)23-12-18(21(17)19)15-9-7-6-8-10-15/h6-10,14,16-19H,11-13H2,1-5H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of (4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
(4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 345.56 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 11772351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).