(8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C23H28N2O3Si — CID 156788175

IUPAC(8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)(C)[Si](O[C@H]1CCN2C(=O)CNC(=O)[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3Si/c1-23(2,3)29(17-10-6-4-7-11-17,18-12-8-5-9-13-18)28-19-14-15-25-20(26)16-24-22(27)21(19)25/h4-13,19,21H,14-16H2,1-3H3,(H,24,27)/t19-,21-/m0/s1
InChIKeyIPKULCSOOFCTOU-FPOVZHCZSA-N
MW408.57 g/mol
LogP1.66
Rot. Bonds4

About (8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 156788175) has the molecular formula C23H28N2O3Si and a molecular weight of 408.57 g/mol. Its IUPAC name is (8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID156788175
Molecular FormulaC23H28N2O3Si
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name(8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)(C)[Si](O[C@H]1CCN2C(=O)CNC(=O)[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3Si/c1-23(2,3)29(17-10-6-4-7-11-17,18-12-8-5-9-13-18)28-19-14-15-25-20(26)16-24-22(27)21(19)25/h4-13,19,21H,14-16H2,1-3H3,(H,24,27)/t19-,21-/m0/s1
InChIKeyIPKULCSOOFCTOU-FPOVZHCZSA-N
XLogP1.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-5,5-difluoropiperidin-3-yl]piperidin-2-one
CID 171523836
tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate
CID 11713890
(2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2,5,6,7,8,8a-hexahydro-1H-imidazo[1,2-a]pyridin-3-one
CID 57190709
3-[4-(tert-Butyl-diphenyl-silanyloxy)-piperidin-1-yl]-pyrrolidin-2-one
CID 67354107
4-((tert-Butyldiphenylsilyl)oxy)piperidin-2-one
CID 90295657
(4R)-4-[tert-butyl(diphenyl)silyl]oxypiperidin-2-one
CID 124674078
(8S,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 156788153
1,2,3,4,6,7,8,8a-Octahydropyrrolo[1,2-a]pyrazin-8-yloxy-tert-butyl-diphenylsilane
CID 171498669
CID 172399792
CID 172399792
(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylpiperazin-2-one
CID 173708473
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-carbamoylpyrrolidine-1-carboxylic acid
CID 173853525
1-[3-[Tert-butyl(diphenyl)silyl]oxy-1-deuteriopyrrolidin-2-yl]ethanone
CID 175786278

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 156788175) is (8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CC(C)(C)[Si](O[C@H]1CCN2C(=O)CNC(=O)[C@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is IPKULCSOOFCTOU-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H28N2O3Si/c1-23(2,3)29(17-10-6-4-7-11-17,18-12-8-5-9-13-18)28-19-14-15-25-20(26)16-24-22(27)21(19)25/h4-13,19,21H,14-16H2,1-3H3,(H,24,27)/t19-,21-/m0/s1.
What are the key properties of (8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 408.57 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 156788175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).