benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate

C21H33NO4Si — CID 57109821

IUPACbenzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate
SMILESCC(C)(O)[C@H]1C(=O)N[C@@H]1C(C(=O)OCc1ccccc1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H33NO4Si/c1-20(2,3)27(6,7)17(16-15(18(23)22-16)21(4,5)25)19(24)26-13-14-11-9-8-10-12-14/h8-12,15-17,25H,13H2,1-7H3,(H,22,23)/t15-,16+,17?/m1/s1
InChIKeyAFDYEOZDMZQHGI-GARXDOFDSA-N
MW391.58 g/mol
LogP3.49
Rot. Bonds6

About benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate

benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate (PubChem CID 57109821) has the molecular formula C21H33NO4Si and a molecular weight of 391.58 g/mol. Its IUPAC name is benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate
PubChem CID57109821
Molecular FormulaC21H33NO4Si
Molecular Weight391.58 g/mol
Exact Mass391.22
IUPAC Namebenzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate
SMILESCC(C)(O)[C@H]1C(=O)N[C@@H]1C(C(=O)OCc1ccccc1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H33NO4Si/c1-20(2,3)27(6,7)17(16-15(18(23)22-16)21(4,5)25)19(24)26-13-14-11-9-8-10-12-14/h8-12,15-17,25H,13H2,1-7H3,(H,22,23)/t15-,16+,17?/m1/s1
InChIKeyAFDYEOZDMZQHGI-GARXDOFDSA-N
XLogP3.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate?
The IUPAC name of benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate (CID 57109821) is benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate?
The canonical SMILES for benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate is CC(C)(O)[C@H]1C(=O)N[C@@H]1C(C(=O)OCc1ccccc1)[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate?
The InChIKey is AFDYEOZDMZQHGI-GARXDOFDSA-N. The full InChI is InChI=1S/C21H33NO4Si/c1-20(2,3)27(6,7)17(16-15(18(23)22-16)21(4,5)25)19(24)26-13-14-11-9-8-10-12-14/h8-12,15-17,25H,13H2,1-7H3,(H,22,23)/t15-,16+,17?/m1/s1.
What are the key properties of benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate?
benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate has a molecular weight of 391.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[tert-butyl(dimethyl)silyl]-2-[(2S,3S)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-2-yl]acetate is sourced from PubChem (CID 57109821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).