2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate

C21H26N2O4Si — CID 11840208

IUPAC2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate
SMILESC[C@H]1C(=O)N2[C@@H]1C=CC(C(=O)OCC[Si](C)(C)C)=CN2C(=O)c1ccccc1
InChIInChI=1S/C21H26N2O4Si/c1-15-18-11-10-17(21(26)27-12-13-28(2,3)4)14-22(23(18)19(15)24)20(25)16-8-6-5-7-9-16/h5-11,14-15,18H,12-13H2,1-4H3/t15-,18-/m1/s1
InChIKeyAQAYKVFRFYCVIG-CRAIPNDOSA-N
MW398.54 g/mol
LogP3.23
Rot. Bonds5

About 2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate

2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate (PubChem CID 11840208) has the molecular formula C21H26N2O4Si and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate
PubChem CID11840208
Molecular FormulaC21H26N2O4Si
Molecular Weight398.54 g/mol
Exact Mass398.17
IUPAC Name2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate
SMILESC[C@H]1C(=O)N2[C@@H]1C=CC(C(=O)OCC[Si](C)(C)C)=CN2C(=O)c1ccccc1
InChIInChI=1S/C21H26N2O4Si/c1-15-18-11-10-17(21(26)27-12-13-28(2,3)4)14-22(23(18)19(15)24)20(25)16-8-6-5-7-9-16/h5-11,14-15,18H,12-13H2,1-4H3/t15-,18-/m1/s1
InChIKeyAQAYKVFRFYCVIG-CRAIPNDOSA-N
XLogP3.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate with MolForge

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Related Compounds

2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate
CID 99864146
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
2-trimethylsilylethyl 2-diazo-2-phenylacetate
CID 132605238
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate
CID 131742717
2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
CID 129431400
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-trimethylsilylethyl 4-(hydroxymethyl)benzoate
CID 178078646
2-trimethylsilylethyl 2-hydroxy-3-methylbenzoate
CID 158104878
azane;2-methoxyethyl benzoate
CID 174560204
2-trimethylsilylethyl 1-methyl-2-[2-[1-methyl-3-(2-trimethylsilylethoxycarbonyl)indol-2-yl]ethynyl]indole-3-carboxylate
CID 11685608

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate (CID 11840208) is 2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate is C[C@H]1C(=O)N2[C@@H]1C=CC(C(=O)OCC[Si](C)(C)C)=CN2C(=O)c1ccccc1.
What is the InChIKey of 2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate?
The InChIKey is AQAYKVFRFYCVIG-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H26N2O4Si/c1-15-18-11-10-17(21(26)27-12-13-28(2,3)4)14-22(23(18)19(15)24)20(25)16-8-6-5-7-9-16/h5-11,14-15,18H,12-13H2,1-4H3/t15-,18-/m1/s1.
What are the key properties of 2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate?
2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate has a molecular weight of 398.54 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate is sourced from PubChem (CID 11840208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).