ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate

C27H33NO4Si — CID 90743273

IUPACethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@H]([C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C1)N2C(C)=O
InChIInChI=1S/C27H33NO4Si/c1-6-31-26(30)20-17-23-25(28(23)19(2)29)24(18-20)32-33(27(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-17,23-25H,6,18H2,1-5H3/t23-,24+,25+,28?/m0/s1
InChIKeyFCAAUZYBENPNPU-DPUCTUKRSA-N
MW463.65 g/mol
LogP3.42
Rot. Bonds6

About ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate

ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 90743273) has the molecular formula C27H33NO4Si and a molecular weight of 463.65 g/mol. Its IUPAC name is ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID90743273
Molecular FormulaC27H33NO4Si
Molecular Weight463.65 g/mol
Exact Mass463.22
IUPAC Nameethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@H]([C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C1)N2C(C)=O
InChIInChI=1S/C27H33NO4Si/c1-6-31-26(30)20-17-23-25(28(23)19(2)29)24(18-20)32-33(27(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-17,23-25H,6,18H2,1-5H3/t23-,24+,25+,28?/m0/s1
InChIKeyFCAAUZYBENPNPU-DPUCTUKRSA-N
XLogP3.42
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 90743273) is ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate is CCOC(=O)C1=C[C@H]2[C@H]([C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C1)N2C(C)=O.
What is the InChIKey of ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is FCAAUZYBENPNPU-DPUCTUKRSA-N. The full InChI is InChI=1S/C27H33NO4Si/c1-6-31-26(30)20-17-23-25(28(23)19(2)29)24(18-20)32-33(27(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-17,23-25H,6,18H2,1-5H3/t23-,24+,25+,28?/m0/s1.
What are the key properties of ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 463.65 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,6R)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 90743273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).