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

C28H39NO3Si — CID 59363658

IUPACtert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H39NO3Si/c1-27(2,3)32-26(30)29-19-22-17-21(22)18-23(29)20-31-33(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,21-23H,17-20H2,1-6H3/t21-,22+,23+/m1/s1
InChIKeyTYABDXDGGLKAFS-VJBWXMMDSA-N
MW465.71 g/mol
LogP5.21
Rot. Bonds5

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

tert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59363658) has the molecular formula C28H39NO3Si and a molecular weight of 465.71 g/mol. Its IUPAC name is tert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59363658
Molecular FormulaC28H39NO3Si
Molecular Weight465.71 g/mol
Exact Mass465.27
IUPAC Nametert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H39NO3Si/c1-27(2,3)32-26(30)29-19-22-17-21(22)18-23(29)20-31-33(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,21-23H,17-20H2,1-6H3/t21-,22+,23+/m1/s1
InChIKeyTYABDXDGGLKAFS-VJBWXMMDSA-N
XLogP5.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.71
LogP ≤ 55.21
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-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 59363658) is tert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is TYABDXDGGLKAFS-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H39NO3Si/c1-27(2,3)32-26(30)29-19-22-17-21(22)18-23(29)20-31-33(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,21-23H,17-20H2,1-6H3/t21-,22+,23+/m1/s1.
What are the key properties of tert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 465.71 g/mol, XLogP of 5.21, 5 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-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59363658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).