tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate

C20H25NO2Si — CID 156629327

IUPACtert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[Si](C)(C)C1c1ccccc1
InChIInChI=1S/C20H25NO2Si/c1-20(2,3)23-19(22)21-16-13-9-10-14-17(16)24(4,5)18(21)15-11-7-6-8-12-15/h6-14,18H,1-5H3
InChIKeyLOBOMFMQAJGGQZ-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.64
Rot. Bonds1

About tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate

tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate (PubChem CID 156629327) has the molecular formula C20H25NO2Si and a molecular weight of 339.51 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate
PubChem CID156629327
Molecular FormulaC20H25NO2Si
Molecular Weight339.51 g/mol
Exact Mass339.17
IUPAC Nametert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[Si](C)(C)C1c1ccccc1
InChIInChI=1S/C20H25NO2Si/c1-20(2,3)23-19(22)21-16-13-9-10-14-17(16)24(4,5)18(21)15-11-7-6-8-12-15/h6-14,18H,1-5H3
InChIKeyLOBOMFMQAJGGQZ-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 3-oxo-2-phenyl-2H-indole-1-carboxylate
CID 141389257
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate
CID 102080261
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
CID 102207772
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate (CID 156629327) is tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2[Si](C)(C)C1c1ccccc1.
What is the InChIKey of tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate?
The InChIKey is LOBOMFMQAJGGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2Si/c1-20(2,3)23-19(22)21-16-13-9-10-14-17(16)24(4,5)18(21)15-11-7-6-8-12-15/h6-14,18H,1-5H3.
What are the key properties of tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate?
tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate has a molecular weight of 339.51 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-2-phenyl-2H-1,3-benzazasilole-1-carboxylate is sourced from PubChem (CID 156629327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).