3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one

C30H37NO2SSi — CID 173406629

IUPAC3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one
SMILESC[SiH](C)OC(C)(C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H37NO2SSi/c1-28(2,3)29(4,33-35(5)6)25-26(32)31-27(25)34-30(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25,27,35H,1-6H3,(H,31,32)
InChIKeyXSMQKHSUBMJRMB-UHFFFAOYSA-N
MW503.78 g/mol
LogP6.59
Rot. Bonds8

About 3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one

3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one (PubChem CID 173406629) has the molecular formula C30H37NO2SSi and a molecular weight of 503.78 g/mol. Its IUPAC name is 3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one
PubChem CID173406629
Molecular FormulaC30H37NO2SSi
Molecular Weight503.78 g/mol
Exact Mass503.23
IUPAC Name3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one
SMILESC[SiH](C)OC(C)(C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H37NO2SSi/c1-28(2,3)29(4,33-35(5)6)25-26(32)31-27(25)34-30(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25,27,35H,1-6H3,(H,31,32)
InChIKeyXSMQKHSUBMJRMB-UHFFFAOYSA-N
XLogP6.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.78
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-phenyl 2-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]ethanethioate
CID 173410282
(3R,4R)-3-(1-hydroxyethyl)-4-tritylsulfanylazetidin-2-one
CID 67836097
3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one
CID 70499069
(2-dimethylsilyloxy-1,1,2,2-tetraphenylethoxy)-dimethylsilane
CID 71334516
ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate
CID 139632216
(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one
CID 173387732
(4,4-dimethyl-3-phenylpent-1-yn-3-yl)oxy-dimethylsilane
CID 173396171
(3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione
CID 159635306
1-methyl-4-tritylsulfanylazetidin-2-one
CID 21290535
methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate
CID 56636018
tert-butyl 2-oxo-2-(4-tritylsulfanylpyrrolidin-2-yl)acetate
CID 70301530
(5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173322495

Frequently Asked Questions

What is the IUPAC name of 3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one (CID 173406629) is 3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one is C[SiH](C)OC(C)(C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of 3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one?
The InChIKey is XSMQKHSUBMJRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2SSi/c1-28(2,3)29(4,33-35(5)6)25-26(32)31-27(25)34-30(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25,27,35H,1-6H3,(H,31,32).
What are the key properties of 3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one?
3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one has a molecular weight of 503.78 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 173406629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).