tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate

C37H62N2O9Si2 — CID 160640443

IUPACtert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)O[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H37NO5Si.C13H25NO4Si/c1-15(30-31(8,9)24(5,6)7)20-18(25-21(20)27)14-19(26)16-10-12-17(13-11-16)22(28)29-23(2,3)4;1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h10-13,15,18,20H,14H2,1-9H3,(H,25,27);8,10,12H,1-7H3,(H,14,16)/t15-,18-,20-;8-,10+,12-/m11/s1
InChIKeyRJCHWXQWTHEDQF-NCWUBUGWSA-N
MW735.08 g/mol
LogP6.77
Rot. Bonds11

About tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate

tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate (PubChem CID 160640443) has the molecular formula C37H62N2O9Si2 and a molecular weight of 735.08 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
PubChem CID160640443
Molecular FormulaC37H62N2O9Si2
Molecular Weight735.08 g/mol
Exact Mass734.40
IUPAC Nametert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)O[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H37NO5Si.C13H25NO4Si/c1-15(30-31(8,9)24(5,6)7)20-18(25-21(20)27)14-19(26)16-10-12-17(13-11-16)22(28)29-23(2,3)4;1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h10-13,15,18,20H,14H2,1-9H3,(H,25,27);8,10,12H,1-7H3,(H,14,16)/t15-,18-,20-;8-,10+,12-/m11/s1
InChIKeyRJCHWXQWTHEDQF-NCWUBUGWSA-N
XLogP6.77
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.08
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate with MolForge

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Related Compounds

tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 157411377
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[3-(2-hydroxyethyl)phenyl]-2-oxoethyl]azetidin-2-one;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 157152188
[(2R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 123285270
5-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-1,3-dimethylbenzimidazol-2-one
CID 59008973
(3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(1,2-dimethylindol-5-yl)-2-oxoethyl]azetidin-2-one
CID 173495037
3-[2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenoxy]acetyl]-1,3-oxazolidin-2-one
CID 173124372
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-methylprop-2-enyl)azetidin-2-one
CID 100963871
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-3-methoxy-2-oxo-3-phenylpropyl]azetidin-2-one
CID 10524518
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methylpropanoate
CID 67642904
tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 11331199
5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid
CID 91358630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate (CID 160640443) is tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate is CC(=O)O[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate?
The InChIKey is RJCHWXQWTHEDQF-NCWUBUGWSA-N. The full InChI is InChI=1S/C24H37NO5Si.C13H25NO4Si/c1-15(30-31(8,9)24(5,6)7)20-18(25-21(20)27)14-19(26)16-10-12-17(13-11-16)22(28)29-23(2,3)4;1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h10-13,15,18,20H,14H2,1-9H3,(H,25,27);8,10,12H,1-7H3,(H,14,16)/t15-,18-,20-;8-,10+,12-/m11/s1.
What are the key properties of tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate?
tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 735.08 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 160640443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).