methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate

C23H35NO4SSi — CID 76501200

IUPACmethyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C1C(C)C(=S)c1ccccc1
InChIInChI=1S/C23H35NO4SSi/c1-15(21(29)17-12-10-9-11-13-17)20-19(22(26)24(20)14-18(25)27-6)16(2)28-30(7,8)23(3,4)5/h9-13,15-16,19-20H,14H2,1-8H3
InChIKeyXLOMBCNLIBXCIL-UHFFFAOYSA-N
MW449.69 g/mol
LogP4.45
Rot. Bonds8

About methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate

methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate (PubChem CID 76501200) has the molecular formula C23H35NO4SSi and a molecular weight of 449.69 g/mol. Its IUPAC name is methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate
PubChem CID76501200
Molecular FormulaC23H35NO4SSi
Molecular Weight449.69 g/mol
Exact Mass449.21
IUPAC Namemethyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C1C(C)C(=S)c1ccccc1
InChIInChI=1S/C23H35NO4SSi/c1-15(21(29)17-12-10-9-11-13-17)20-19(22(26)24(20)14-18(25)27-6)16(2)28-30(7,8)23(3,4)5/h9-13,15-16,19-20H,14H2,1-8H3
InChIKeyXLOMBCNLIBXCIL-UHFFFAOYSA-N
XLogP4.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(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
[(2R,3R)-2-benzoyloxy-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]methyl benzoate
CID 67850594
prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate
CID 57301775
tert-butyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(1R)-3-oxo-1-phenylsulfanylpropyl]azetidin-1-yl]acetate
CID 88680028
(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]-2-phenylpropanethioic S-acid
CID 88602643
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-4-oxoazetidin-1-yl]acetate
CID 101370654
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
methyl 2-[(2S,3S)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxy-4-oxoazetidin-1-yl]acetate
CID 101189039
prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate
CID 10649499
benzyl N-[(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 11826773
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide
CID 122387179
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-sulfanylazetidin-1-yl]acetate
CID 10926469

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate?
The IUPAC name of methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate (CID 76501200) is methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate is COC(=O)CN1C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)C1C(C)C(=S)c1ccccc1.
What is the InChIKey of methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate?
The InChIKey is XLOMBCNLIBXCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4SSi/c1-15(21(29)17-12-10-9-11-13-17)20-19(22(26)24(20)14-18(25)27-6)16(2)28-30(7,8)23(3,4)5/h9-13,15-16,19-20H,14H2,1-8H3.
What are the key properties of methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate?
methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate has a molecular weight of 449.69 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate is sourced from PubChem (CID 76501200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).