1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one

C32H36N2O3SSi — CID 173367524

IUPAC1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESC[SiH](C)C1(C(O)c2ccon2)C(=O)N(C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36N2O3SSi/c1-30(2,3)34-28(36)32(39(4)5,27(35)26-21-22-37-33-26)29(34)38-31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-22,27,29,35,39H,1-5H3
InChIKeyDOBISDBFXVHZJC-UHFFFAOYSA-N
MW556.80 g/mol
LogP6.63
Rot. Bonds8

About 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one

1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one (PubChem CID 173367524) has the molecular formula C32H36N2O3SSi and a molecular weight of 556.80 g/mol. Its IUPAC name is 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one
PubChem CID173367524
Molecular FormulaC32H36N2O3SSi
Molecular Weight556.80 g/mol
Exact Mass556.22
IUPAC Name1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESC[SiH](C)C1(C(O)c2ccon2)C(=O)N(C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36N2O3SSi/c1-30(2,3)34-28(36)32(39(4)5,27(35)26-21-22-37-33-26)29(34)38-31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-22,27,29,35,39H,1-5H3
InChIKeyDOBISDBFXVHZJC-UHFFFAOYSA-N
XLogP6.63
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one (CID 173367524) is 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one is C[SiH](C)C1(C(O)c2ccon2)C(=O)N(C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The InChIKey is DOBISDBFXVHZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3SSi/c1-30(2,3)34-28(36)32(39(4)5,27(35)26-21-22-37-33-26)29(34)38-31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-22,27,29,35,39H,1-5H3.
What are the key properties of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one?
1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one has a molecular weight of 556.80 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy(1,2-oxazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 173367524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).