tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C29H41NO3Si — CID 66742012

IUPACtert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41NO3Si/c1-28(2,3)33-27(31)30-21-23-19-22(23)20-24(30)17-18-32-34(29(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,22-24H,17-21H2,1-6H3/t22-,23+,24-/m1/s1
InChIKeyDGVASJOOFHKMAG-TZRRMPRUSA-N
MW479.74 g/mol
LogP5.60
Rot. Bonds6

About tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 66742012) has the molecular formula C29H41NO3Si and a molecular weight of 479.74 g/mol. Its IUPAC name is tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID66742012
Molecular FormulaC29H41NO3Si
Molecular Weight479.74 g/mol
Exact Mass479.29
IUPAC Nametert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41NO3Si/c1-28(2,3)33-27(31)30-21-23-19-22(23)20-24(30)17-18-32-34(29(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,22-24H,17-21H2,1-6H3/t22-,23+,24-/m1/s1
InChIKeyDGVASJOOFHKMAG-TZRRMPRUSA-N
XLogP5.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.74
LogP ≤ 55.60
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 (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 66742012) is tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is DGVASJOOFHKMAG-TZRRMPRUSA-N. The full InChI is InChI=1S/C29H41NO3Si/c1-28(2,3)33-27(31)30-21-23-19-22(23)20-24(30)17-18-32-34(29(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,22-24H,17-21H2,1-6H3/t22-,23+,24-/m1/s1.
What are the key properties of tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 479.74 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 66742012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).