tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate

C35H47NO3 — CID 14196119

IUPACtert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate
SMILESCC(C)(C)OC(=O)C12C(C(C)(C)C)=C(C(C)(C)C)C1(C(C)(C)C)OC(c1ccccc1)=NC2c1ccccc1
InChIInChI=1S/C35H47NO3/c1-30(2,3)25-26(31(4,5)6)35(32(7,8)9)34(25,29(37)39-33(10,11)12)27(23-19-15-13-16-20-23)36-28(38-35)24-21-17-14-18-22-24/h13-22,27H,1-12H3
InChIKeyHDLQSSYZGARUMN-UHFFFAOYSA-N
MW529.77 g/mol
LogP8.72
Rot. Bonds3

About tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate

tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate (PubChem CID 14196119) has the molecular formula C35H47NO3 and a molecular weight of 529.77 g/mol. Its IUPAC name is tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate
PubChem CID14196119
Molecular FormulaC35H47NO3
Molecular Weight529.77 g/mol
Exact Mass529.36
IUPAC Nametert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate
SMILESCC(C)(C)OC(=O)C12C(C(C)(C)C)=C(C(C)(C)C)C1(C(C)(C)C)OC(c1ccccc1)=NC2c1ccccc1
InChIInChI=1S/C35H47NO3/c1-30(2,3)25-26(31(4,5)6)35(32(7,8)9)34(25,29(37)39-33(10,11)12)27(23-19-15-13-16-20-23)36-28(38-35)24-21-17-14-18-22-24/h13-22,27H,1-12H3
InChIKeyHDLQSSYZGARUMN-UHFFFAOYSA-N
XLogP8.72
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.77
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate?
The IUPAC name of tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate (CID 14196119) is tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate.
What is the SMILES notation for tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate?
The canonical SMILES for tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate is CC(C)(C)OC(=O)C12C(C(C)(C)C)=C(C(C)(C)C)C1(C(C)(C)C)OC(c1ccccc1)=NC2c1ccccc1.
What is the InChIKey of tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate?
The InChIKey is HDLQSSYZGARUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47NO3/c1-30(2,3)25-26(31(4,5)6)35(32(7,8)9)34(25,29(37)39-33(10,11)12)27(23-19-15-13-16-20-23)36-28(38-35)24-21-17-14-18-22-24/h13-22,27H,1-12H3.
What are the key properties of tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate?
tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate has a molecular weight of 529.77 g/mol, XLogP of 8.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,7,8-tritert-butyl-3,5-diphenyl-2-oxa-4-azabicyclo[4.2.0]octa-3,7-diene-6-carboxylate is sourced from PubChem (CID 14196119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).