prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate

C21H33NO6SSi — CID 57094818

IUPACprop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CSCCC1=O
InChIInChI=1S/C21H33NO6SSi/c1-8-10-27-20(26)19(25)22-17(14-12-29-11-9-15(14)23)16(18(22)24)13(2)28-30(6,7)21(3,4)5/h8,13-14,16-17H,1,9-12H2,2-7H3/t13-,14+,16-,17-/m1/s1
InChIKeyGIKFWMRZBSIQCI-YALNPMBYSA-N
MW455.65 g/mol
LogP2.80
Rot. Bonds6

About prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate

prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate (PubChem CID 57094818) has the molecular formula C21H33NO6SSi and a molecular weight of 455.65 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate
PubChem CID57094818
Molecular FormulaC21H33NO6SSi
Molecular Weight455.65 g/mol
Exact Mass455.18
IUPAC Nameprop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CSCCC1=O
InChIInChI=1S/C21H33NO6SSi/c1-8-10-27-20(26)19(25)22-17(14-12-29-11-9-15(14)23)16(18(22)24)13(2)28-30(6,7)21(3,4)5/h8,13-14,16-17H,1,9-12H2,2-7H3/t13-,14+,16-,17-/m1/s1
InChIKeyGIKFWMRZBSIQCI-YALNPMBYSA-N
XLogP2.80
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 45277917
CID 45277917
prop-2-enyl 3-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 67791650
diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate
CID 10533073
(4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate
CID 57370265
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-sulfanylazetidin-1-yl]acetate
CID 10926469
prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 67791088
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102411898
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3E)-3-[(2-methyl-4-pyridinyl)methylidene]-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 22977280
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10456599
prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate
CID 139647294
prop-2-enyl (1S,5R,8aS,8bR)-1-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-propan-2-yloxy-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67690028
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate?
The IUPAC name of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate (CID 57094818) is prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate.
What is the SMILES notation for prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate?
The canonical SMILES for prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CSCCC1=O.
What is the InChIKey of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate?
The InChIKey is GIKFWMRZBSIQCI-YALNPMBYSA-N. The full InChI is InChI=1S/C21H33NO6SSi/c1-8-10-27-20(26)19(25)22-17(14-12-29-11-9-15(14)23)16(18(22)24)13(2)28-30(6,7)21(3,4)5/h8,13-14,16-17H,1,9-12H2,2-7H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate?
prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate has a molecular weight of 455.65 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 57094818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).