(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

C28H36N2O3Si — CID 101008258

IUPAC(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
SMILESCC(C)(C)[Si](OC[C@@H](CC#N)N1C(=O)[C@H]2CCCC[C@H]2[C@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36N2O3Si/c1-28(2,3)34(22-12-6-4-7-13-22,23-14-8-5-9-15-23)33-20-21(18-19-29)30-26(31)24-16-10-11-17-25(24)27(30)32/h4-9,12-15,21,24-26,31H,10-11,16-18,20H2,1-3H3/t21-,24-,25+,26-/m1/s1
InChIKeyRPIUMTITUJRTTR-ATPOPXNDSA-N
MW476.69 g/mol
LogP3.81
Rot. Bonds7

About (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

(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 (PubChem CID 101008258) has the molecular formula C28H36N2O3Si and a molecular weight of 476.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101008258
Molecular FormulaC28H36N2O3Si
Molecular Weight476.69 g/mol
Exact Mass476.25
IUPAC Name(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
SMILESCC(C)(C)[Si](OC[C@@H](CC#N)N1C(=O)[C@H]2CCCC[C@H]2[C@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36N2O3Si/c1-28(2,3)34(22-12-6-4-7-13-22,23-14-8-5-9-15-23)33-20-21(18-19-29)30-26(31)24-16-10-11-17-25(24)27(30)32/h4-9,12-15,21,24-26,31H,10-11,16-18,20H2,1-3H3/t21-,24-,25+,26-/m1/s1
InChIKeyRPIUMTITUJRTTR-ATPOPXNDSA-N
XLogP3.81
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.69
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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,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-[(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-[(1R,3aS,7aR)-1-hydroxy-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-[(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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](OC[C@@H](CC#N)N1C(=O)[C@H]2CCCC[C@H]2[C@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is RPIUMTITUJRTTR-ATPOPXNDSA-N. The full InChI is InChI=1S/C28H36N2O3Si/c1-28(2,3)34(22-12-6-4-7-13-22,23-14-8-5-9-15-23)33-20-21(18-19-29)30-26(31)24-16-10-11-17-25(24)27(30)32/h4-9,12-15,21,24-26,31H,10-11,16-18,20H2,1-3H3/t21-,24-,25+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.69 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101008258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).