(3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile

C28H36N2O2Si — CID 10504184

IUPAC(3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile
SMILESCC(C)(C)[Si](OC[C@@H](CC#N)N1C[C@@H]2CCCC[C@@H]2C1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36N2O2Si/c1-28(2,3)33(24-13-6-4-7-14-24,25-15-8-5-9-16-25)32-21-23(18-19-29)30-20-22-12-10-11-17-26(22)27(30)31/h4-9,13-16,22-23,26H,10-12,17-18,20-21H2,1-3H3/t22-,23+,26-/m0/s1
InChIKeyXGUYFIJTNKDCIF-ZEVJAHDQSA-N
MW460.69 g/mol
LogP4.49
Rot. Bonds7

About (3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile

(3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile (PubChem CID 10504184) has the molecular formula C28H36N2O2Si and a molecular weight of 460.69 g/mol. Its IUPAC name is (3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile.

Molecular Properties

Compound Name(3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile
PubChem CID10504184
Molecular FormulaC28H36N2O2Si
Molecular Weight460.69 g/mol
Exact Mass460.25
IUPAC Name(3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile
SMILESCC(C)(C)[Si](OC[C@@H](CC#N)N1C[C@@H]2CCCC[C@@H]2C1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36N2O2Si/c1-28(2,3)33(24-13-6-4-7-14-24,25-15-8-5-9-16-25)32-21-23(18-19-29)30-20-22-12-10-11-17-26(22)27(30)31/h4-9,13-16,22-23,26H,10-12,17-18,20-21H2,1-3H3/t22-,23+,26-/m0/s1
InChIKeyXGUYFIJTNKDCIF-ZEVJAHDQSA-N
XLogP4.49
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.69
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile with MolForge

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Related Compounds

(3R)-3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile
CID 10624359
(3R)-3-[(3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile
CID 10647669
(5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-ethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11719050
(5S,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 12017926
(5S,8R,8aS)-8-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 16062868
(5S,8R,8aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 57338210
(3R)-3-[(1R,3aS,7aR)-1-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile
CID 101008258
(3R)-3-[(1S,3aR,7aS)-1-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile
CID 101008259

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile?
The IUPAC name of (3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile (CID 10504184) is (3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile.
What is the SMILES notation for (3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile?
The canonical SMILES for (3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile is CC(C)(C)[Si](OC[C@@H](CC#N)N1C[C@@H]2CCCC[C@@H]2C1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile?
The InChIKey is XGUYFIJTNKDCIF-ZEVJAHDQSA-N. The full InChI is InChI=1S/C28H36N2O2Si/c1-28(2,3)33(24-13-6-4-7-14-24,25-15-8-5-9-16-25)32-21-23(18-19-29)30-20-22-12-10-11-17-26(22)27(30)31/h4-9,13-16,22-23,26H,10-12,17-18,20-21H2,1-3H3/t22-,23+,26-/m0/s1.
What are the key properties of (3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile?
(3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile has a molecular weight of 460.69 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]-4-[tert-butyl(diphenyl)silyl]oxybutanenitrile is sourced from PubChem (CID 10504184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).