tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate

C22H33NO4Si — CID 139246451

IUPACtert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC2C(c3ccccc3)OC21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO4Si/c1-20(2,3)26-19(24)23-15-14-17-18(16-12-10-9-11-13-16)25-22(17,23)27-28(7,8)21(4,5)6/h9-15,17-18H,1-8H3
InChIKeyDPVPBVXEKNILLM-UHFFFAOYSA-N
MW403.60 g/mol
LogP5.81
Rot. Bonds3

About tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate

tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate (PubChem CID 139246451) has the molecular formula C22H33NO4Si and a molecular weight of 403.60 g/mol. Its IUPAC name is tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
PubChem CID139246451
Molecular FormulaC22H33NO4Si
Molecular Weight403.60 g/mol
Exact Mass403.22
IUPAC Nametert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC2C(c3ccccc3)OC21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO4Si/c1-20(2,3)26-19(24)23-15-14-17-18(16-12-10-9-11-13-16)25-22(17,23)27-28(7,8)21(4,5)6/h9-15,17-18H,1-8H3
InChIKeyDPVPBVXEKNILLM-UHFFFAOYSA-N
XLogP5.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.60
LogP ≤ 55.81
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 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The IUPAC name of tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate (CID 139246451) is tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The canonical SMILES for tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate is CC(C)(C)OC(=O)N1C=CC2C(c3ccccc3)OC21O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
The InChIKey is DPVPBVXEKNILLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4Si/c1-20(2,3)26-19(24)23-15-14-17-18(16-12-10-9-11-13-16)25-22(17,23)27-28(7,8)21(4,5)6/h9-15,17-18H,1-8H3.
What are the key properties of tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate?
tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate has a molecular weight of 403.60 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-7-oxa-2-azabicyclo[3.2.0]hept-3-ene-2-carboxylate is sourced from PubChem (CID 139246451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).