3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one

C31H37N5O2SSi — CID 173423138

IUPAC3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESCCCCC1(C(O)c2nnnn2C)C(=O)N([SiH](C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37N5O2SSi/c1-5-6-22-30(26(37)27-32-33-34-35(27)2)28(38)36(40(3)4)29(30)39-31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26,29,37,40H,5-6,22H2,1-4H3
InChIKeyUOFDGEUTGYRAOW-UHFFFAOYSA-N
MW571.82 g/mol
LogP5.30
Rot. Bonds11

About 3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one

3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one (PubChem CID 173423138) has the molecular formula C31H37N5O2SSi and a molecular weight of 571.82 g/mol. Its IUPAC name is 3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
PubChem CID173423138
Molecular FormulaC31H37N5O2SSi
Molecular Weight571.82 g/mol
Exact Mass571.24
IUPAC Name3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESCCCCC1(C(O)c2nnnn2C)C(=O)N([SiH](C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37N5O2SSi/c1-5-6-22-30(26(37)27-32-33-34-35(27)2)28(38)36(40(3)4)29(30)39-31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26,29,37,40H,5-6,22H2,1-4H3
InChIKeyUOFDGEUTGYRAOW-UHFFFAOYSA-N
XLogP5.30
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.82
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[Tert-butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
CID 21278043
1-[Tert-butyl(dimethyl)silyl]-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one
CID 21278044
3-[Hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
CID 21278095
1-[Butyl(dimethyl)silyl]-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
CID 70503120
1-Tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
CID 173367513

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one (CID 173423138) is 3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one is CCCCC1(C(O)c2nnnn2C)C(=O)N([SiH](C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The InChIKey is UOFDGEUTGYRAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2SSi/c1-5-6-22-30(26(37)27-32-33-34-35(27)2)28(38)36(40(3)4)29(30)39-31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26,29,37,40H,5-6,22H2,1-4H3.
What are the key properties of 3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one has a molecular weight of 571.82 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 173423138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).