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

C32H47NO10Si — CID 11505538

IUPACtert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(=O)C(=O)OCOC(=O)C(C)(C)C)[C@@H]1CC(=O)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C32H47NO10Si/c1-19(43-44(11,12)32(8,9)10)24-22(17-23(34)20-14-13-15-21(16-20)27(37)42-31(5,6)7)33(25(24)35)26(36)28(38)40-18-41-29(39)30(2,3)4/h13-16,19,22,24H,17-18H2,1-12H3/t19-,22-,24-/m1/s1
InChIKeyJKLGAHDBKAOUTO-ZFJSRUIDSA-N
MW633.81 g/mol
LogP5.07
Rot. Bonds9

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

tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate (PubChem CID 11505538) has the molecular formula C32H47NO10Si and a molecular weight of 633.81 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate
PubChem CID11505538
Molecular FormulaC32H47NO10Si
Molecular Weight633.81 g/mol
Exact Mass633.30
IUPAC Nametert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(=O)C(=O)OCOC(=O)C(C)(C)C)[C@@H]1CC(=O)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C32H47NO10Si/c1-19(43-44(11,12)32(8,9)10)24-22(17-23(34)20-14-13-15-21(16-20)27(37)42-31(5,6)7)33(25(24)35)26(36)28(38)40-18-41-29(39)30(2,3)4/h13-16,19,22,24H,17-18H2,1-12H3/t19-,22-,24-/m1/s1
InChIKeyJKLGAHDBKAOUTO-ZFJSRUIDSA-N
XLogP5.07
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.81
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate?
The IUPAC name of tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate (CID 11505538) is tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate.
What is the SMILES notation for tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate?
The canonical SMILES for tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(=O)C(=O)OCOC(=O)C(C)(C)C)[C@@H]1CC(=O)c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate?
The InChIKey is JKLGAHDBKAOUTO-ZFJSRUIDSA-N. The full InChI is InChI=1S/C32H47NO10Si/c1-19(43-44(11,12)32(8,9)10)24-22(17-23(34)20-14-13-15-21(16-20)27(37)42-31(5,6)7)33(25(24)35)26(36)28(38)40-18-41-29(39)30(2,3)4/h13-16,19,22,24H,17-18H2,1-12H3/t19-,22-,24-/m1/s1.
What are the key properties of tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate?
tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate has a molecular weight of 633.81 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoacetyl]-4-oxoazetidin-2-yl]acetyl]benzoate is sourced from PubChem (CID 11505538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).