1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

C15H26Cl3NO4SSi — CID 172727404

IUPAC1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCCSC1C(C(C)OC(=O)OCC(Cl)(Cl)Cl)C(=O)N1[SiH](C)C(C)(C)C
InChIInChI=1S/C15H26Cl3NO4SSi/c1-7-24-12-10(11(20)19(12)25(6)14(3,4)5)9(2)23-13(21)22-8-15(16,17)18/h9-10,12,25H,7-8H2,1-6H3
InChIKeyHIEQJGZXUQDTBH-UHFFFAOYSA-N
MW450.89 g/mol
LogP4.59
Rot. Bonds6

About 1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 172727404) has the molecular formula C15H26Cl3NO4SSi and a molecular weight of 450.89 g/mol. Its IUPAC name is 1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID172727404
Molecular FormulaC15H26Cl3NO4SSi
Molecular Weight450.89 g/mol
Exact Mass449.04
IUPAC Name1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCCSC1C(C(C)OC(=O)OCC(Cl)(Cl)Cl)C(=O)N1[SiH](C)C(C)(C)C
InChIInChI=1S/C15H26Cl3NO4SSi/c1-7-24-12-10(11(20)19(12)25(6)14(3,4)5)9(2)23-13(21)22-8-15(16,17)18/h9-10,12,25H,7-8H2,1-6H3
InChIKeyHIEQJGZXUQDTBH-UHFFFAOYSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[tert-butyl(dimethyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 1,1,2-trichloroethyl carbonate
CID 70431272
1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
CID 88659217
1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate
CID 13120868
(5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70471326
O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
CID 57260762
[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate
CID 13491540
methyl (5R,6S)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22824549
methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90475985
[ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate
CID 172827681
prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56638212
2,2,2-trichloroethyl (2S)-2-aminopropanoate
CID 10900160
[3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate
CID 151209330

Frequently Asked Questions

What is the IUPAC name of 1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 172727404) is 1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is CCSC1C(C(C)OC(=O)OCC(Cl)(Cl)Cl)C(=O)N1[SiH](C)C(C)(C)C.
What is the InChIKey of 1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is HIEQJGZXUQDTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26Cl3NO4SSi/c1-7-24-12-10(11(20)19(12)25(6)14(3,4)5)9(2)23-13(21)22-8-15(16,17)18/h9-10,12,25H,7-8H2,1-6H3.
What are the key properties of 1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 450.89 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 172727404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).