methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C18H33NO4SSi — CID 44598755

IUPACmethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC
InChIInChI=1S/C18H33NO4SSi/c1-11(2)14(17(21)22-7)19-15(20)13(16(19)24-8)12(3)23-25(9,10)18(4,5)6/h12-13,16H,1-10H3/t12-,13+,16-/m1/s1
InChIKeyKPCSZGWWEBZSSY-DVOMOZLQSA-N
MW387.62 g/mol
LogP4.01
Rot. Bonds6

About methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 44598755) has the molecular formula C18H33NO4SSi and a molecular weight of 387.62 g/mol. Its IUPAC name is methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID44598755
Molecular FormulaC18H33NO4SSi
Molecular Weight387.62 g/mol
Exact Mass387.19
IUPAC Namemethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC
InChIInChI=1S/C18H33NO4SSi/c1-11(2)14(17(21)22-7)19-15(20)13(16(19)24-8)12(3)23-25(9,10)18(4,5)6/h12-13,16H,1-10H3/t12-,13+,16-/m1/s1
InChIKeyKPCSZGWWEBZSSY-DVOMOZLQSA-N
XLogP4.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 44597026
methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate
CID 88604011
O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate
CID 102260634
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 56610739
tert-butyl (2R,3R)-2-acetyloxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-1-carboxylate
CID 11372630
1-acetyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 141372311
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
(2,3,4,5,6-pentafluorophenyl) 4-[3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxoazetidin-2-yl]sulfanylcarbonylsulfanyloxybenzoate
CID 88652700
methyl (4S,5R,6S)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70356134
methyl 2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]but-3-enoate
CID 88662950
(2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(2-methoxy-2-oxoethyl)-4-oxoazetidin-2-yl]propanoic acid
CID 70356135
(4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22851424

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 44598755) is methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC.
What is the InChIKey of methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is KPCSZGWWEBZSSY-DVOMOZLQSA-N. The full InChI is InChI=1S/C18H33NO4SSi/c1-11(2)14(17(21)22-7)19-15(20)13(16(19)24-8)12(3)23-25(9,10)18(4,5)6/h12-13,16H,1-10H3/t12-,13+,16-/m1/s1.
What are the key properties of methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 387.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 44598755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).