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

C31H37N5O2SSi — CID 173367513

IUPAC1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESCn1nnnc1C(O)C1([SiH](C)C)C(=O)N(C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37N5O2SSi/c1-29(2,3)36-27(38)31(40(5)6,25(37)26-32-33-34-35(26)4)28(36)39-30(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25,28,37,40H,1-6H3
InChIKeyHTRCPQYSHQNQBM-UHFFFAOYSA-N
MW571.82 g/mol
LogP5.16
Rot. Bonds8

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

1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one (PubChem CID 173367513) has the molecular formula C31H37N5O2SSi and a molecular weight of 571.82 g/mol. Its IUPAC name is 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
PubChem CID173367513
Molecular FormulaC31H37N5O2SSi
Molecular Weight571.82 g/mol
Exact Mass571.24
IUPAC Name1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESCn1nnnc1C(O)C1([SiH](C)C)C(=O)N(C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37N5O2SSi/c1-29(2,3)36-27(38)31(40(5)6,25(37)26-32-33-34-35(26)4)28(36)39-30(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25,28,37,40H,1-6H3
InChIKeyHTRCPQYSHQNQBM-UHFFFAOYSA-N
XLogP5.16
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.82
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one (CID 173367513) is 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one is Cn1nnnc1C(O)C1([SiH](C)C)C(=O)N(C(C)(C)C)C1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The InChIKey is HTRCPQYSHQNQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2SSi/c1-29(2,3)36-27(38)31(40(5)6,25(37)26-32-33-34-35(26)4)28(36)39-30(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25,28,37,40H,1-6H3.
What are the key properties of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one?
1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one has a molecular weight of 571.82 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyltetrazol-5-yl)methyl]-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 173367513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).