tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C27H37NO3Si — CID 59509539

IUPACtert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2C[C@@H]21
InChIInChI=1S/C27H37NO3Si/c1-26(2,3)31-25(29)28-21(17-20-18-24(20)28)19-30-32(27(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21,24H,17-19H2,1-6H3/t20?,21-,24-/m0/s1
InChIKeyODRNZAUJSRETPG-AVJWOPLCSA-N
MW451.68 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 59509539) has the molecular formula C27H37NO3Si and a molecular weight of 451.68 g/mol. Its IUPAC name is tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID59509539
Molecular FormulaC27H37NO3Si
Molecular Weight451.68 g/mol
Exact Mass451.25
IUPAC Nametert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2C[C@@H]21
InChIInChI=1S/C27H37NO3Si/c1-26(2,3)31-25(29)28-21(17-20-18-24(20)28)19-30-32(27(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21,24H,17-19H2,1-6H3/t20?,21-,24-/m0/s1
InChIKeyODRNZAUJSRETPG-AVJWOPLCSA-N
XLogP4.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.68
LogP ≤ 54.96
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,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 59509539) is tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2C[C@@H]21.
What is the InChIKey of tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is ODRNZAUJSRETPG-AVJWOPLCSA-N. The full InChI is InChI=1S/C27H37NO3Si/c1-26(2,3)31-25(29)28-21(17-20-18-24(20)28)19-30-32(27(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21,24H,17-19H2,1-6H3/t20?,21-,24-/m0/s1.
What are the key properties of tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 451.68 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 59509539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).