tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C20H39NO3Si — CID 67518727

IUPACtert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCCC2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H39NO3Si/c1-19(2,3)24-18(22)21-13-15-11-9-10-12-16(15)17(21)14-23-25(7,8)20(4,5)6/h15-17H,9-14H2,1-8H3/t15?,16?,17-/m1/s1
InChIKeyAFOVQWJHRHMJBA-OFLPRAFFSA-N
MW369.62 g/mol
LogP5.43
Rot. Bonds3

About tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 67518727) has the molecular formula C20H39NO3Si and a molecular weight of 369.62 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID67518727
Molecular FormulaC20H39NO3Si
Molecular Weight369.62 g/mol
Exact Mass369.27
IUPAC Nametert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCCC2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H39NO3Si/c1-19(2,3)24-18(22)21-13-15-11-9-10-12-16(15)17(21)14-23-25(7,8)20(4,5)6/h15-17H,9-14H2,1-8H3/t15?,16?,17-/m1/s1
InChIKeyAFOVQWJHRHMJBA-OFLPRAFFSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.62
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 67518727) is tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCCCC2[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is AFOVQWJHRHMJBA-OFLPRAFFSA-N. The full InChI is InChI=1S/C20H39NO3Si/c1-19(2,3)24-18(22)21-13-15-11-9-10-12-16(15)17(21)14-23-25(7,8)20(4,5)6/h15-17H,9-14H2,1-8H3/t15?,16?,17-/m1/s1.
What are the key properties of tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 369.62 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 67518727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).