tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate

C28H37NO4Si — CID 139246454

IUPACtert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O[Si](C)(C)C(C)(C)C)=CC2C1OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H37NO4Si/c1-26(2,3)32-25(30)29-23(33-34(7,8)27(4,5)6)19-22-24(29)31-28(22,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-19,22,24H,1-8H3
InChIKeyDMBOXEWBNPJTBG-UHFFFAOYSA-N
MW479.69 g/mol
LogP7.02
Rot. Bonds4

About tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate

tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate (PubChem CID 139246454) has the molecular formula C28H37NO4Si and a molecular weight of 479.69 g/mol. Its IUPAC name is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
PubChem CID139246454
Molecular FormulaC28H37NO4Si
Molecular Weight479.69 g/mol
Exact Mass479.25
IUPAC Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O[Si](C)(C)C(C)(C)C)=CC2C1OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H37NO4Si/c1-26(2,3)32-25(30)29-23(33-34(7,8)27(4,5)6)19-22-24(29)31-28(22,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-19,22,24H,1-8H3
InChIKeyDMBOXEWBNPJTBG-UHFFFAOYSA-N
XLogP7.02
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate (CID 139246454) is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate is CC(C)(C)OC(=O)N1C(O[Si](C)(C)C(C)(C)C)=CC2C1OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The InChIKey is DMBOXEWBNPJTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4Si/c1-26(2,3)32-25(30)29-23(33-34(7,8)27(4,5)6)19-22-24(29)31-28(22,20-15-11-9-12-16-20)21-17-13-10-14-18-21/h9-19,22,24H,1-8H3.
What are the key properties of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate has a molecular weight of 479.69 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-6,6-diphenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate is sourced from PubChem (CID 139246454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).