benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate

C17H27NO4SSi — CID 12992568

IUPACbenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate
SMILESCC(C)(C)[Si](C)(C)N1[C@@H](CC(=O)OCc2ccccc2)CS1(=O)=O
InChIInChI=1S/C17H27NO4SSi/c1-17(2,3)24(4,5)18-15(13-23(18,20)21)11-16(19)22-12-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyOYBQSXBGUWKERL-HNNXBMFYSA-N
MW369.56 g/mol
LogP3.14
Rot. Bonds5

About benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate

benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate (PubChem CID 12992568) has the molecular formula C17H27NO4SSi and a molecular weight of 369.56 g/mol. Its IUPAC name is benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate
PubChem CID12992568
Molecular FormulaC17H27NO4SSi
Molecular Weight369.56 g/mol
Exact Mass369.14
IUPAC Namebenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate
SMILESCC(C)(C)[Si](C)(C)N1[C@@H](CC(=O)OCc2ccccc2)CS1(=O)=O
InChIInChI=1S/C17H27NO4SSi/c1-17(2,3)24(4,5)18-15(13-23(18,20)21)11-16(19)22-12-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyOYBQSXBGUWKERL-HNNXBMFYSA-N
XLogP3.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
benzyl 4-[1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate
CID 12804719
benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate
CID 101069850
benzyl 2-[(2R,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate
CID 101069840
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl 2-[(4S)-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]acetate
CID 102078992
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
benzyl (E)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]but-2-enoate
CID 70489460
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate
CID 149451120
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate?
The IUPAC name of benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate (CID 12992568) is benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate.
What is the SMILES notation for benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate?
The canonical SMILES for benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate is CC(C)(C)[Si](C)(C)N1[C@@H](CC(=O)OCc2ccccc2)CS1(=O)=O.
What is the InChIKey of benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate?
The InChIKey is OYBQSXBGUWKERL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27NO4SSi/c1-17(2,3)24(4,5)18-15(13-23(18,20)21)11-16(19)22-12-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1.
What are the key properties of benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate?
benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate has a molecular weight of 369.56 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate is sourced from PubChem (CID 12992568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).